CID 519805

3-bromo-4-hydroxy-5-methoxyphenylacetic acid

Structural Information

Molecular Formula
C9H9BrO4
SMILES
COC1=C(C(=CC(=C1)CC(=O)O)Br)O
InChI
InChI=1S/C9H9BrO4/c1-14-7-3-5(4-8(11)12)2-6(10)9(7)13/h2-3,13H,4H2,1H3,(H,11,12)
InChIKey
RKJWTDZZELJFSC-UHFFFAOYSA-N
Compound name
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

259.9684 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.97568 144.9
[M+Na]+ 282.95762 156.6
[M-H]- 258.96112 149.1
[M+NH4]+ 278.00222 164.2
[M+K]+ 298.93156 145.7
[M+H-H2O]+ 242.96566 145.0
[M+HCOO]- 304.96660 163.8
[M+CH3COO]- 318.98225 188.1
[M+Na-2H]- 280.94307 149.7
[M]+ 259.96785 164.8
[M]- 259.96895 164.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe