CID 64238088

3-bromo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

Structural Information

Molecular Formula
C13H13BrF3NO
SMILES
C1CC(C(=O)N(C1)CC2=CC(=CC=C2)C(F)(F)F)Br
InChI
InChI=1S/C13H13BrF3NO/c14-11-5-2-6-18(12(11)19)8-9-3-1-4-10(7-9)13(15,16)17/h1,3-4,7,11H,2,5-6,8H2
InChIKey
FDIKSCCJXGNSJK-UHFFFAOYSA-N
Compound name
3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.01328 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.02056 170.6
[M+Na]+ 358.00250 181.1
[M-H]- 334.00600 174.3
[M+NH4]+ 353.04710 186.9
[M+K]+ 373.97644 168.5
[M+H-H2O]+ 318.01054 167.2
[M+HCOO]- 380.01148 183.2
[M+CH3COO]- 394.02713 204.2
[M+Na-2H]- 355.98795 173.5
[M]+ 335.01273 182.4
[M]- 335.01383 182.4
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.