PubChemLite - 2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,5-dimethylphenyl)acetamide (C25H23ClN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OC

InChI

InChI=1S/C25H23ClN4O2S/c1-16-4-5-17(2)22(14-16)27-23(31)15-33-25-29-28-24(18-6-12-21(32-3)13-7-18)30(25)20-10-8-19(26)9-11-20/h4-14H,15H2,1-3H3,(H,27,31)

InChIKey

DUKHPTRIZBIJTM-UHFFFAOYSA-N

Compound name

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)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]+	479.13030	214.8
[M+Na]+	501.11224	224.3
[M-H]-	477.11574	224.6
[M+NH4]+	496.15684	221.6
[M+K]+	517.08618	215.6
[M+H-H2O]+	461.12028	203.8
[M+HCOO]-	523.12122	225.9
[M+CH3COO]-	537.13687	223.1
[M+Na-2H]-	499.09769	211.6
[M]+	478.12247	222.2
[M]-	478.12357	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.13030

214.8

[M+Na]+

501.11224

224.3

[M-H]-

477.11574

224.6

[M+NH4]+

496.15684

221.6

[M+K]+

517.08618

215.6

[M+H-H2O]+

461.12028

203.8

[M+HCOO]-

523.12122

225.9

[M+CH3COO]-

537.13687

223.1

[M+Na-2H]-

499.09769

211.6

[M]+

478.12247

222.2

[M]-

478.12357

222.2

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

2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,5-dimethylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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