CID 1995295

587004-42-0

Structural Information

Molecular Formula
C19H15ClF3N5OS
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)C3=CC=CC=N3
InChI
InChI=1S/C19H15ClF3N5OS/c1-2-9-28-17(15-5-3-4-8-24-15)26-27-18(28)30-11-16(29)25-12-6-7-14(20)13(10-12)19(21,22)23/h2-8,10H,1,9,11H2,(H,25,29)
InChIKey
QWUDULSRWZZZFA-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(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 200.4
[M+Na]+ 476.05300 210.6
[M-H]- 452.05650 201.9
[M+NH4]+ 471.09760 207.0
[M+K]+ 492.02694 201.0
[M+H-H2O]+ 436.06104 187.8
[M+HCOO]- 498.06198 206.3
[M+CH3COO]- 512.07763 228.2
[M+Na-2H]- 474.03845 198.5
[M]+ 453.06323 202.4
[M]- 453.06433 202.4
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.