477332-94-8 (C25H22ClN5O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)NC(=O)C)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H22ClN5O2S/c1-16-3-13-22(14-4-16)31-24(18-5-7-19(26)8-6-18)29-30-25(31)34-15-23(33)28-21-11-9-20(10-12-21)27-17(2)32/h3-14H,15H2,1-2H3,(H,27,32)(H,28,33)

InChIKey

LGGZHDQAMKSLMB-UHFFFAOYSA-N

Compound name

N-(4-acetamidophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]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]+	492.125576	216.1
[M+Na]+	514.107518	223.8
[M-H]-	490.111024	225.8
[M+NH4]+	509.152123	221.7
[M+K]+	530.081458	215.2
[M+H-H2O]+	474.115560	205.1
[M+HCOO]-	536.116501	227.5
[M+CH3COO]-	550.132151	223.6
[M+Na-2H]-	512.092966	214.1
[M]+	491.11775142	221.4
[M]-	491.11884858	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.125576

216.1

[M+Na]+

514.107518

223.8

[M-H]-

490.111024

225.8

[M+NH4]+

509.152123

221.7

[M+K]+

530.081458

215.2

[M+H-H2O]+

474.115560

205.1

[M+HCOO]-

536.116501

227.5

[M+CH3COO]-

550.132151

223.6

[M+Na-2H]-

512.092966

214.1

[M]+

491.11775142

221.4

[M]-

491.11884858

221.4

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

477332-94-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe