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 197.2
[M+Na]+ 443.09707 208.4
[M-H]- 419.10057 208.1
[M+NH4]+ 438.14167 208.3
[M+K]+ 459.07101 200.2
[M+H-H2O]+ 403.10511 189.0
[M+HCOO]- 465.10605 211.6
[M+CH3COO]- 479.12170 207.5
[M+Na-2H]- 441.08252 194.1
[M]+ 420.10730 203.3
[M]- 420.10840 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.