539811-41-1 (C27H28N4OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3C)C)C)CSC4=CC=CC=C4

InChI

InChI=1S/C27H28N4OS2/c1-18-9-8-10-22(15-18)31-24(16-33-23-11-6-5-7-12-23)29-30-27(31)34-17-25(32)28-26-20(3)13-19(2)14-21(26)4/h5-15H,16-17H2,1-4H3,(H,28,32)

InChIKey

SRXUTMDRPYLWDJ-UHFFFAOYSA-N

Compound name

2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)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]+	489.177716	216.3
[M+Na]+	511.159658	225.2
[M-H]-	487.163164	225.5
[M+NH4]+	506.204263	222.6
[M+K]+	527.133598	215.3
[M+H-H2O]+	471.167700	206.2
[M+HCOO]-	533.168641	226.3
[M+CH3COO]-	547.184291	223.9
[M+Na-2H]-	509.145106	211.8
[M]+	488.16989142	221.8
[M]-	488.17098858	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.177716

216.3

[M+Na]+

511.159658

225.2

[M-H]-

487.163164

225.5

[M+NH4]+

506.204263

222.6

[M+K]+

527.133598

215.3

[M+H-H2O]+

471.167700

206.2

[M+HCOO]-

533.168641

226.3

[M+CH3COO]-

547.184291

223.9

[M+Na-2H]-

509.145106

211.8

[M]+

488.16989142

221.8

[M]-

488.17098858

221.8

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

539811-41-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe