CID 1339987

377065-80-0

Structural Information

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

3
References

14
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

literature stripe

Patent stripe

patents stripe