538337-36-9 (C27H28N4OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)N(C3=CC=CC=C3)C(C)C)CSC4=CC=CC=C4

InChI

InChI=1S/C27H28N4OS2/c1-20(2)30(22-12-6-4-7-13-22)26(32)19-34-27-29-28-25(18-33-24-15-8-5-9-16-24)31(27)23-14-10-11-21(3)17-23/h4-17,20H,18-19H2,1-3H3

InChIKey

RNOJMSKXPOSXFR-UHFFFAOYSA-N

Compound name

2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

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	214.9
[M+Na]+	511.159658	221.1
[M-H]-	487.163164	224.5
[M+NH4]+	506.204263	220.9
[M+K]+	527.133598	213.2
[M+H-H2O]+	471.167700	204.2
[M+HCOO]-	533.168641	224.4
[M+CH3COO]-	547.184291	222.0
[M+Na-2H]-	509.145106	211.2
[M]+	488.16989142	219.8
[M]-	488.17098858	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.177716

214.9

[M+Na]+

511.159658

221.1

[M-H]-

487.163164

224.5

[M+NH4]+

506.204263

220.9

[M+K]+

527.133598

213.2

[M+H-H2O]+

471.167700

204.2

[M+HCOO]-

533.168641

224.4

[M+CH3COO]-

547.184291

222.0

[M+Na-2H]-

509.145106

211.2

[M]+

488.16989142

219.8

[M]-

488.17098858

219.8

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

538337-36-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe