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]+ 270.01241 154.0
[M+Na]+ 291.99435 164.1
[M-H]- 267.99785 160.6
[M+NH4]+ 287.03895 173.7
[M+K]+ 307.96829 153.1
[M+H-H2O]+ 252.00239 153.5
[M+HCOO]- 314.00333 171.8
[M+CH3COO]- 328.01898 190.0
[M+Na-2H]- 289.97980 157.0
[M]+ 269.00458 169.7
[M]- 269.00568 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.