CID 3378810

538336-67-3

Structural Information

Molecular Formula

C₂₅H₂₄N₄OS

SMILES

CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C(C=CC(=C3)C)C)C4=CC=CC=C4

InChI

InChI=1S/C25H24N4OS/c1-17-10-13-21(14-11-17)26-23(30)16-31-25-28-27-24(20-7-5-4-6-8-20)29(25)22-15-18(2)9-12-19(22)3/h4-15H,16H2,1-3H3,(H,26,30)

InChIKey

JPMRPEJPIGJDTE-UHFFFAOYSA-N

Compound name

2-[[4-(2,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 428.16708 Da
Monoisotopic Mass: 5.6
XlogP (predicted)

Profile

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]+	429.174356	205.1
[M+Na]+	451.156298	213.7
[M-H]-	427.159804	214.8
[M+NH4]+	446.200903	213.0
[M+K]+	467.130238	205.2
[M+H-H2O]+	411.164340	193.9
[M+HCOO]-	473.165281	220.8
[M+CH3COO]-	487.180931	213.9
[M+Na-2H]-	449.141746	203.0
[M]+	428.16653142	208.6
[M]-	428.16762858	208.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.