CID 13599006

3-bromo-2,5-dimethoxybenzoic acid

Structural Information

Molecular Formula
C9H9BrO4
SMILES
COC1=CC(=C(C(=C1)Br)OC)C(=O)O
InChI
InChI=1S/C9H9BrO4/c1-13-5-3-6(9(11)12)8(14-2)7(10)4-5/h3-4H,1-2H3,(H,11,12)
InChIKey
AGCIKSLLGORHBC-UHFFFAOYSA-N
Compound name
3-bromo-2,5-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

259.9684 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.975676 143.7
[M+Na]+ 282.957618 155.9
[M-H]- 258.961124 149.3
[M+NH4]+ 278.002223 163.8
[M+K]+ 298.931558 146.0
[M+H-H2O]+ 242.965660 143.7
[M+HCOO]- 304.966601 164.1
[M+CH3COO]- 318.982251 190.4
[M+Na-2H]- 280.943066 149.2
[M]+ 259.96785142 165.5
[M]- 259.96894858 165.5
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