CID 63132459

3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C13H15BrFNO2
SMILES
C1CC(CNC1)(CC2=C(C=C(C=C2)Br)F)C(=O)O
InChI
InChI=1S/C13H15BrFNO2/c14-10-3-2-9(11(15)6-10)7-13(12(17)18)4-1-5-16-8-13/h2-3,6,16H,1,4-5,7-8H2,(H,17,18)
InChIKey
WUPLRINFYBLURS-UHFFFAOYSA-N
Compound name
3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.027 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.03428 164.2
[M+Na]+ 338.01622 172.9
[M-H]- 314.01972 167.7
[M+NH4]+ 333.06082 181.4
[M+K]+ 353.99016 160.3
[M+H-H2O]+ 298.02426 163.1
[M+HCOO]- 360.02520 176.8
[M+CH3COO]- 374.04085 195.8
[M+Na-2H]- 336.00167 167.7
[M]+ 315.02645 176.3
[M]- 315.02755 176.3
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.