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]+ 316.034276 164.2
[M+Na]+ 338.016218 172.9
[M-H]- 314.019724 167.7
[M+NH4]+ 333.060823 181.4
[M+K]+ 353.990158 160.3
[M+H-H2O]+ 298.024260 163.1
[M+HCOO]- 360.025201 176.8
[M+CH3COO]- 374.040851 195.8
[M+Na-2H]- 336.001666 167.7
[M]+ 315.02645142 176.3
[M]- 315.02754858 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.