CID 43629561

1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid

Structural Information

Molecular Formula
C14H16BrNO3
SMILES
CC1=C(C=CC(=C1)Br)C(=O)N2CCCC(C2)C(=O)O
InChI
InChI=1S/C14H16BrNO3/c1-9-7-11(15)4-5-12(9)13(17)16-6-2-3-10(8-16)14(18)19/h4-5,7,10H,2-3,6,8H2,1H3,(H,18,19)
InChIKey
DALHCVVGQKBRGC-UHFFFAOYSA-N
Compound name
1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.03137 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.038646 165.8
[M+Na]+ 348.020588 174.3
[M-H]- 324.024094 171.8
[M+NH4]+ 343.065193 181.5
[M+K]+ 363.994528 163.1
[M+H-H2O]+ 308.028630 164.6
[M+HCOO]- 370.029571 179.9
[M+CH3COO]- 384.045221 201.5
[M+Na-2H]- 346.006036 167.2
[M]+ 325.03082142 180.9
[M]- 325.03191858 180.9
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.