CID 3862196

618880-11-8

Structural Information

Molecular Formula
C19H15ClF3N5OS
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C3=CC=CC=N3
InChI
InChI=1S/C19H15ClF3N5OS/c1-2-9-28-17(14-5-3-4-8-24-14)26-27-18(28)30-11-16(29)25-15-10-12(19(21,22)23)6-7-13(15)20/h2-8,10H,1,9,11H2,(H,25,29)
InChIKey
KJCRUYLRODDIPR-UHFFFAOYSA-N
Compound name
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.06378 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.07106 197.1
[M+Na]+ 476.05300 207.0
[M+NH4]+ 471.09760 200.1
[M+K]+ 492.02694 200.9
[M-H]- 452.05650 195.6
[M+Na-2H]- 474.03845 202.1
[M]+ 453.06323 198.3
[M]- 453.06433 198.3
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.