CID 130118940

3-bromo-5-cyclopropylbenzoic acid

Structural Information

Molecular Formula
C10H9BrO2
SMILES
C1CC1C2=CC(=CC(=C2)Br)C(=O)O
InChI
InChI=1S/C10H9BrO2/c11-9-4-7(6-1-2-6)3-8(5-9)10(12)13/h3-6H,1-2H2,(H,12,13)
InChIKey
PUFAVKBXMNTWOV-UHFFFAOYSA-N
Compound name
3-bromo-5-cyclopropylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

239.97859 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.985866 142.1
[M+Na]+ 262.967808 155.3
[M-H]- 238.971314 151.2
[M+NH4]+ 258.012413 158.4
[M+K]+ 278.941748 143.5
[M+H-H2O]+ 222.975850 141.9
[M+HCOO]- 284.976791 162.6
[M+CH3COO]- 298.992441 189.8
[M+Na-2H]- 260.953256 148.2
[M]+ 239.97804142 161.7
[M]- 239.97913858 161.7
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

patents stripe