539811-09-1 (C26H26N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC(=C3)C)SCC(=O)NC4=CC(=CC=C4)OC

InChI

InChI=1S/C26H26N4O2S2/c1-18-10-12-23(13-11-18)33-16-24-28-29-26(30(24)21-8-4-6-19(2)14-21)34-17-25(31)27-20-7-5-9-22(15-20)32-3/h4-15H,16-17H2,1-3H3,(H,27,31)

InChIKey

GUXKAWFGTPPZBK-UHFFFAOYSA-N

Compound name

N-(3-methoxyphenyl)-2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-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]+	491.156996	214.9
[M+Na]+	513.138938	223.1
[M-H]-	489.142444	223.9
[M+NH4]+	508.183543	220.7
[M+K]+	529.112878	214.0
[M+H-H2O]+	473.146980	204.6
[M+HCOO]-	535.147921	225.5
[M+CH3COO]-	549.163571	222.3
[M+Na-2H]-	511.124386	211.9
[M]+	490.14917142	220.9
[M]-	490.15026858	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.156996

214.9

[M+Na]+

513.138938

223.1

[M-H]-

489.142444

223.9

[M+NH4]+

508.183543

220.7

[M+K]+

529.112878

214.0

[M+H-H2O]+

473.146980

204.6

[M+HCOO]-

535.147921

225.5

[M+CH3COO]-

549.163571

222.3

[M+Na-2H]-

511.124386

211.9

[M]+

490.14917142

220.9

[M]-

490.15026858

220.9

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

539811-09-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe