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]+ 326.03865 165.8
[M+Na]+ 348.02059 174.3
[M-H]- 324.02409 171.8
[M+NH4]+ 343.06519 181.5
[M+K]+ 363.99453 163.1
[M+H-H2O]+ 308.02863 164.6
[M+HCOO]- 370.02957 179.9
[M+CH3COO]- 384.04522 201.5
[M+Na-2H]- 346.00604 167.2
[M]+ 325.03082 180.9
[M]- 325.03192 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.