CID 1989919

578697-14-0

Structural Information

Molecular Formula
C17H15ClN4OS2
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)Cl)C3=CC=CS3
InChI
InChI=1S/C17H15ClN4OS2/c1-2-8-22-16(14-7-4-9-24-14)20-21-17(22)25-11-15(23)19-13-6-3-5-12(18)10-13/h2-7,9-10H,1,8,11H2,(H,19,23)
InChIKey
XAJFUCJDBQTOFH-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)-2-[(4-prop-2-enyl-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

390.03757 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.044846 188.0
[M+Na]+ 413.026788 199.6
[M-H]- 389.030294 195.6
[M+NH4]+ 408.071393 201.2
[M+K]+ 429.000728 191.3
[M+H-H2O]+ 373.034830 180.6
[M+HCOO]- 435.035771 197.9
[M+CH3COO]- 449.051421 198.5
[M+Na-2H]- 411.012236 184.6
[M]+ 390.03702142 195.4
[M]- 390.03811858 195.4
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.