CID 21947722

4-bromo-2,5-dimethoxybenzoic acid

Structural Information

Molecular Formula
C9H9BrO4
SMILES
COC1=CC(=C(C=C1C(=O)O)OC)Br
InChI
InChI=1S/C9H9BrO4/c1-13-7-4-6(10)8(14-2)3-5(7)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
LNIJFUCQBPDEIV-UHFFFAOYSA-N
Compound name
4-bromo-2,5-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

259.9684 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.97568 143.7
[M+Na]+ 282.95762 155.9
[M-H]- 258.96112 149.3
[M+NH4]+ 278.00222 163.8
[M+K]+ 298.93156 146.0
[M+H-H2O]+ 242.96566 143.7
[M+HCOO]- 304.96660 164.1
[M+CH3COO]- 318.98225 190.4
[M+Na-2H]- 280.94307 149.2
[M]+ 259.96785 165.5
[M]- 259.96895 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