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 188.0
[M+Na]+ 413.02679 199.6
[M-H]- 389.03029 195.6
[M+NH4]+ 408.07139 201.2
[M+K]+ 429.00073 191.3
[M+H-H2O]+ 373.03483 180.6
[M+HCOO]- 435.03577 197.9
[M+CH3COO]- 449.05142 198.5
[M+Na-2H]- 411.01224 184.6
[M]+ 390.03702 195.4
[M]- 390.03812 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.