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

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

CBRLHAHGVPUVEC-UHFFFAOYSA-N

Compound name

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-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]+	479.130296	214.8
[M+Na]+	501.112238	224.3
[M-H]-	477.115744	224.6
[M+NH4]+	496.156843	221.6
[M+K]+	517.086178	215.6
[M+H-H2O]+	461.120280	203.8
[M+HCOO]-	523.121221	225.9
[M+CH3COO]-	537.136871	223.1
[M+Na-2H]-	499.097686	211.6
[M]+	478.12247142	222.2
[M]-	478.12356858	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.130296

214.8

[M+Na]+

501.112238

224.3

[M-H]-

477.115744

224.6

[M+NH4]+

496.156843

221.6

[M+K]+

517.086178

215.6

[M+H-H2O]+

461.120280

203.8

[M+HCOO]-

523.121221

225.9

[M+CH3COO]-

537.136871

223.1

[M+Na-2H]-

499.097686

211.6

[M]+

478.12247142

222.2

[M]-

478.12356858

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-(2,3-dimethylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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