CID 89906

2-bromo-5-methoxybenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1450
Patents

229.95786 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.96514 137.7
[M+Na]+ 252.94708 140.9
[M+NH4]+ 247.99168 141.9
[M+K]+ 268.92102 142.0
[M-H]- 228.95058 137.3
[M+Na-2H]- 250.93253 140.6
[M]+ 229.95731 136.7
[M]- 229.95841 136.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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