332947-83-8 (C25H21ClN4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H21ClN4O3S/c1-16-3-13-21(14-4-16)30-23(17-5-9-19(26)10-6-17)28-29-25(30)34-15-22(31)27-20-11-7-18(8-12-20)24(32)33-2/h3-14H,15H2,1-2H3,(H,27,31)

InChIKey

LYJWHRMNGITUJW-UHFFFAOYSA-N

Compound name

methyl 4-[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

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]+	493.109576	215.9
[M+Na]+	515.091518	224.1
[M-H]-	491.095024	225.6
[M+NH4]+	510.136123	221.6
[M+K]+	531.065458	216.3
[M+H-H2O]+	475.099560	204.9
[M+HCOO]-	537.100501	226.4
[M+CH3COO]-	551.116151	223.7
[M+Na-2H]-	513.076966	213.0
[M]+	492.10175142	223.0
[M]-	492.10284858	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.109576

215.9

[M+Na]+

515.091518

224.1

[M-H]-

491.095024

225.6

[M+NH4]+

510.136123

221.6

[M+K]+

531.065458

216.3

[M+H-H2O]+

475.099560

204.9

[M+HCOO]-

537.100501

226.4

[M+CH3COO]-

551.116151

223.7

[M+Na-2H]-

513.076966

213.0

[M]+

492.10175142

223.0

[M]-

492.10284858

223.0

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

332947-83-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe