CID 881739

5-bromo-2-methoxybenzoic acid

Structural Information

Molecular Formula
C8H7BrO3
SMILES
COC1=C(C=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C8H7BrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
JFDUXZIRWBYBAQ-UHFFFAOYSA-N
Compound name
5-bromo-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

369
Patents

229.95786 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.965136 137.5
[M+Na]+ 252.947078 149.5
[M-H]- 228.950584 143.0
[M+NH4]+ 247.991683 158.6
[M+K]+ 268.921018 139.3
[M+H-H2O]+ 212.955120 137.9
[M+HCOO]- 274.956061 158.2
[M+CH3COO]- 288.971711 184.5
[M+Na-2H]- 250.932526 144.1
[M]+ 229.95731142 157.3
[M]- 229.95840858 157.3
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