CID 1853183

573943-16-5

Structural Information

Molecular Formula
C18H15ClF3N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C3=CC=CC=N3
InChI
InChI=1S/C18H15ClF3N5OS/c1-2-27-16(13-5-3-4-8-23-13)25-26-17(27)29-10-15(28)24-14-9-11(18(20,21)22)6-7-12(14)19/h3-9H,2,10H2,1H3,(H,24,28)
InChIKey
QHGKXTCPSGFDQE-UHFFFAOYSA-N
Compound name
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-ethyl-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

441.06378 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.07106 193.6
[M+Na]+ 464.05300 203.6
[M+NH4]+ 459.09760 197.0
[M+K]+ 480.02694 197.8
[M-H]- 440.05650 192.3
[M+Na-2H]- 462.03845 198.9
[M]+ 441.06323 195.0
[M]- 441.06433 195.0
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.