CID 81557920

3-bromo-5-(pyrrolidin-1-yl)benzoic acid

Structural Information

Molecular Formula
C11H12BrNO2
SMILES
C1CCN(C1)C2=CC(=CC(=C2)C(=O)O)Br
InChI
InChI=1S/C11H12BrNO2/c12-9-5-8(11(14)15)6-10(7-9)13-3-1-2-4-13/h5-7H,1-4H2,(H,14,15)
InChIKey
KAVDWOADHNSCFV-UHFFFAOYSA-N
Compound name
3-bromo-5-pyrrolidin-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.00513 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.012406 154.0
[M+Na]+ 291.994348 164.1
[M-H]- 267.997854 160.6
[M+NH4]+ 287.038953 173.7
[M+K]+ 307.968288 153.1
[M+H-H2O]+ 252.002390 153.5
[M+HCOO]- 314.003331 171.8
[M+CH3COO]- 328.018981 190.0
[M+Na-2H]- 289.979796 157.0
[M]+ 269.00458142 169.7
[M]- 269.00567858 169.7
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.