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

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

IEZMEXBLHGBTBV-JFLMPSFJSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-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	215.4
[M+Na]+	498.11257	224.2
[M-H]-	474.11607	226.0
[M+NH4]+	493.15717	222.4
[M+K]+	514.08651	214.9
[M+H-H2O]+	458.12061	203.6
[M+HCOO]-	520.12155	228.9
[M+CH3COO]-	534.13720	223.7
[M+Na-2H]-	496.09802	213.9
[M]+	475.12280	221.4
[M]-	475.12390	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.13063

215.4

[M+Na]+

498.11257

224.2

[M-H]-

474.11607

226.0

[M+NH4]+

493.15717

222.4

[M+K]+

514.08651

214.9

[M+H-H2O]+

458.12061

203.6

[M+HCOO]-

520.12155

228.9

[M+CH3COO]-

534.13720

223.7

[M+Na-2H]-

496.09802

213.9

[M]+

475.12280

221.4

[M]-

475.12390

221.4

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)-(3-methylphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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