PubChemLite - 2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2-methylphenyl)methylidene]acetohydrazide (C25H22ClN5OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=CC=CC=C3C)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H22ClN5OS/c1-17-7-13-22(14-8-17)31-24(19-9-11-21(26)12-10-19)29-30-25(31)33-16-23(32)28-27-15-20-6-4-3-5-18(20)2/h3-15H,16H2,1-2H3,(H,28,32)/b27-15+

InChIKey

LGYXFHJLHZIOFZ-JFLMPSFJSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide

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]+	476.13063	214.4
[M+Na]+	498.11257	230.6
[M+NH4]+	493.15717	221.3
[M+K]+	514.08651	220.2
[M-H]-	474.11607	222.7
[M+Na-2H]-	496.09802	225.4
[M]+	475.12280	219.9
[M]-	475.12390	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.13063

214.4

[M+Na]+

498.11257

230.6

[M+NH4]+

493.15717

221.3

[M+K]+

514.08651

220.2

[M-H]-

474.11607

222.7

[M+Na-2H]-

496.09802

225.4

[M]+

475.12280

219.9

[M]-

475.12390

219.9

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

2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2-methylphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe