CID 66545100

1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}piperidin-4-one

Structural Information

Molecular Formula
C12H12ClF3N2O
SMILES
C1CN(CCC1=O)CC2=C(C=C(C=N2)C(F)(F)F)Cl
InChI
InChI=1S/C12H12ClF3N2O/c13-10-5-8(12(14,15)16)6-17-11(10)7-18-3-1-9(19)2-4-18/h5-6H,1-4,7H2
InChIKey
YVDPSHXJFQEAIE-UHFFFAOYSA-N
Compound name
1-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.05902 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.06630 161.3
[M+Na]+ 315.04824 170.1
[M-H]- 291.05174 160.9
[M+NH4]+ 310.09284 174.9
[M+K]+ 331.02218 164.2
[M+H-H2O]+ 275.05628 150.8
[M+HCOO]- 337.05722 170.2
[M+CH3COO]- 351.07287 198.6
[M+Na-2H]- 313.03369 163.7
[M]+ 292.05847 156.4
[M]- 292.05957 156.4
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.