CID 11456

3-bromobenzoic acid

Structural Information

Molecular Formula
C7H5BrO2
SMILES
C1=CC(=CC(=C1)Br)C(=O)O
InChI
InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKey
VOIZNVUXCQLQHS-UHFFFAOYSA-N
Compound name
3-bromobenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

4216
Patents

199.9473 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.95458 131.1
[M+Na]+ 222.93652 142.8
[M-H]- 198.94002 136.5
[M+NH4]+ 217.98112 153.2
[M+K]+ 238.91046 132.3
[M+H-H2O]+ 182.94456 131.9
[M+HCOO]- 244.94550 151.9
[M+CH3COO]- 258.96115 178.6
[M+Na-2H]- 220.92197 138.9
[M]+ 199.94675 148.9
[M]- 199.94785 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe