PubChemLite - 1-(4-amino-1,2,5-oxadiazol-3-yl)-n'-((e)-1-{4-[(2-chlorobenzyl)oxy]phenyl}ethylidene)-4-phenyl-1h-1,2,3-triazole-5-carbohydrazide (C26H21ClN8O3)

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=CC=CC=C5Cl

InChI

InChI=1S/C26H21ClN8O3/c1-16(17-11-13-20(14-12-17)37-15-19-9-5-6-10-21(19)27)29-31-26(36)23-22(18-7-3-2-4-8-18)30-34-35(23)25-24(28)32-38-33-25/h2-14H,15H2,1H3,(H2,28,32)(H,31,36)/b29-16+

InChIKey

OBZDBKDFOAHCOE-MUFRIFMGSA-N

Compound name

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]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]+	529.14978	220.2
[M+Na]+	551.13172	227.6
[M-H]-	527.13522	233.0
[M+NH4]+	546.17632	220.6
[M+K]+	567.10566	221.5
[M+H-H2O]+	511.13976	206.2
[M+HCOO]-	573.14070	237.2
[M+CH3COO]-	587.15635	227.5
[M+Na-2H]-	549.11717	220.4
[M]+	528.14195	226.1
[M]-	528.14305	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.14978

220.2

[M+Na]+

551.13172

227.6

[M-H]-

527.13522

233.0

[M+NH4]+

546.17632

220.6

[M+K]+

567.10566

221.5

[M+H-H2O]+

511.13976

206.2

[M+HCOO]-

573.14070

237.2

[M+CH3COO]-

587.15635

227.5

[M+Na-2H]-

549.11717

220.4

[M]+

528.14195

226.1

[M]-

528.14305

226.1

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-chlorobenzyl)oxy]phenyl}ethylidene)-4-phenyl-1h-1,2,3-triazole-5-carbohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe