PubChemLite - 1-(4-amino-1,2,5-oxadiazol-3-yl)-n'-((e)-1-{4-[(2,4-dichlorobenzyl)oxy]-3-methoxyphenyl}ethylidene)-4-phenyl-1h-1,2,3-triazole-5-carbohydrazide (C27H22Cl2N8O4)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)C1=C(N=NN1C2=NON=C2N)C3=CC=CC=C3)/C4=CC(=C(C=C4)OCC5=C(C=C(C=C5)Cl)Cl)OC

InChI

InChI=1S/C27H22Cl2N8O4/c1-15(17-9-11-21(22(12-17)39-2)40-14-18-8-10-19(28)13-20(18)29)31-33-27(38)24-23(16-6-4-3-5-7-16)32-36-37(24)26-25(30)34-41-35-26/h3-13H,14H2,1-2H3,(H2,30,34)(H,33,38)/b31-15+

InChIKey

SIDMUSUJCWXRBO-IBBHUPRXSA-N

Compound name

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	593.12142	234.2
[M+Na]+	615.10336	242.4
[M-H]-	591.10686	246.6
[M+NH4]+	610.14796	233.1
[M+K]+	631.07730	236.9
[M+H-H2O]+	575.11140	220.2
[M+HCOO]-	637.11234	245.7
[M+CH3COO]-	651.12799	240.5
[M+Na-2H]-	613.08881	231.8
[M]+	592.11359	243.8
[M]-	592.11469	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.12142

234.2

[M+Na]+

615.10336

242.4

[M-H]-

591.10686

246.6

[M+NH4]+

610.14796

233.1

[M+K]+

631.07730

236.9

[M+H-H2O]+

575.11140

220.2

[M+HCOO]-

637.11234

245.7

[M+CH3COO]-

651.12799

240.5

[M+Na-2H]-

613.08881

231.8

[M]+

592.11359

243.8

[M]-

592.11469

243.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-(4-amino-1,2,5-oxadiazol-3-yl)-n'-((e)-1-{4-[(2,4-dichlorobenzyl)oxy]-3-methoxyphenyl}ethylidene)-4-phenyl-1h-1,2,3-triazole-5-carbohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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