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]+ 421.115126 197.2
[M+Na]+ 443.097068 208.4
[M-H]- 419.100574 208.1
[M+NH4]+ 438.141673 208.3
[M+K]+ 459.071008 200.2
[M+H-H2O]+ 403.105110 189.0
[M+HCOO]- 465.106051 211.6
[M+CH3COO]- 479.121701 207.5
[M+Na-2H]- 441.082516 194.1
[M]+ 420.10730142 203.3
[M]- 420.10839858 203.3
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.