CID 3140139

333331-29-6

Structural Information

Molecular Formula
C17H16ClN5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)Cl)C3=CN=CC=C3
InChI
InChI=1S/C17H16ClN5OS/c1-2-23-16(12-5-4-8-19-10-12)21-22-17(23)25-11-15(24)20-14-7-3-6-13(18)9-14/h3-10H,2,11H2,1H3,(H,20,24)
InChIKey
DJJJDCLLGYXBMV-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.07642 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.08370 184.7
[M+Na]+ 396.06564 199.4
[M+NH4]+ 391.11024 191.4
[M+K]+ 412.03958 191.2
[M-H]- 372.06914 188.9
[M+Na-2H]- 394.05109 193.4
[M]+ 373.07587 188.7
[M]- 373.07697 188.7
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.