CID 1051913

473824-11-2

Structural Information

Molecular Formula
C22H20N4OS2
SMILES
CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CS4)C
InChI
InChI=1S/C22H20N4OS2/c1-15-10-11-17(13-16(15)2)23-20(27)14-29-22-25-24-21(19-9-6-12-28-19)26(22)18-7-4-3-5-8-18/h3-13H,14H2,1-2H3,(H,23,27)
InChIKey
HGEVLYIXSDYAIA-UHFFFAOYSA-N
Compound name
N-(3,4-dimethylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.10785 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.11513 194.7
[M+Na]+ 443.09707 209.4
[M+NH4]+ 438.14167 202.4
[M+K]+ 459.07101 200.8
[M-H]- 419.10057 202.0
[M+Na-2H]- 441.08252 204.8
[M]+ 420.10730 199.9
[M]- 420.10840 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.