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]+ 391.04485 187.6
[M+Na]+ 413.02679 200.8
[M+NH4]+ 408.07139 194.9
[M+K]+ 429.00073 192.3
[M-H]- 389.03029 192.0
[M+Na-2H]- 411.01224 194.7
[M]+ 390.03702 191.8
[M]- 390.03812 191.8
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.