CID 2746237

Chebi:167831

Structural Information

Molecular Formula
C16H14ClF3N2OS
SMILES
C1=CC=C(C=C1)C(=O)NCCSCC2=C(C=C(C=N2)C(F)(F)F)Cl
InChI
InChI=1S/C16H14ClF3N2OS/c17-13-8-12(16(18,19)20)9-22-14(13)10-24-7-6-21-15(23)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,21,23)
InChIKey
DKKSZXAOWOVKQA-UHFFFAOYSA-N
Compound name
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

374.04675 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.054026 178.6
[M+Na]+ 397.035968 186.7
[M-H]- 373.039474 179.8
[M+NH4]+ 392.080573 190.5
[M+K]+ 413.009908 179.0
[M+H-H2O]+ 357.044010 168.3
[M+HCOO]- 419.044951 187.0
[M+CH3COO]- 433.060601 214.1
[M+Na-2H]- 395.021416 179.5
[M]+ 374.04620142 179.6
[M]- 374.04729858 179.6
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

No patent data available for this compound.