PubChemLite - 1-(4-amino-1,2,5-oxadiazol-3-yl)-n'-((e)-{4-[(2-chlorobenzyl)oxy]phenyl}methylidene)-4-phenyl-1h-1,2,3-triazole-5-carbohydrazide (C25H19ClN8O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(N(N=N2)C3=NON=C3N)C(=O)N/N=C/C4=CC=C(C=C4)OCC5=CC=CC=C5Cl

InChI

InChI=1S/C25H19ClN8O3/c26-20-9-5-4-8-18(20)15-36-19-12-10-16(11-13-19)14-28-30-25(35)22-21(17-6-2-1-3-7-17)29-33-34(22)24-23(27)31-37-32-24/h1-14H,15H2,(H2,27,31)(H,30,35)/b28-14+

InChIKey

BDNMLUQAOCXYEP-CCVNUDIWSA-N

Compound name

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-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]+	515.13418	216.4
[M+Na]+	537.11612	224.6
[M-H]-	513.11962	229.1
[M+NH4]+	532.16072	217.4
[M+K]+	553.09006	218.0
[M+H-H2O]+	497.12416	202.2
[M+HCOO]-	559.12510	234.5
[M+CH3COO]-	573.14075	224.1
[M+Na-2H]-	535.10157	217.9
[M]+	514.12635	222.4
[M]-	514.12745	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.13418

216.4

[M+Na]+

537.11612

224.6

[M-H]-

513.11962

229.1

[M+NH4]+

532.16072

217.4

[M+K]+

553.09006

218.0

[M+H-H2O]+

497.12416

202.2

[M+HCOO]-

559.12510

234.5

[M+CH3COO]-

573.14075

224.1

[M+Na-2H]-

535.10157

217.9

[M]+

514.12635

222.4

[M]-

514.12745

222.4

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)-{4-[(2-chlorobenzyl)oxy]phenyl}methylidene)-4-phenyl-1h-1,2,3-triazole-5-carbohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe