CID 84710352

Ck8nt2djk2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.9684 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.975676 144.9
[M+Na]+ 282.957618 156.6
[M-H]- 258.961124 149.1
[M+NH4]+ 278.002223 164.2
[M+K]+ 298.931558 145.7
[M+H-H2O]+ 242.965660 145.0
[M+HCOO]- 304.966601 163.8
[M+CH3COO]- 318.982251 188.1
[M+Na-2H]- 280.943066 149.7
[M]+ 259.96785142 164.8
[M]- 259.96894858 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

literature stripe

Patent stripe

No patent data available for this compound.