CID 894151

2228574-77-2

Structural Information

Molecular Formula
C9H9BrO4
SMILES
C1=CC(=C(C=C1Br)CO)OCC(=O)O
InChI
InChI=1S/C9H9BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)
InChIKey
QMNTWAAGYOSTJK-UHFFFAOYSA-N
Compound name
2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

24
Patents

259.9684 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.97568 145.7
[M+Na]+ 282.95762 156.5
[M-H]- 258.96112 149.5
[M+NH4]+ 278.00222 164.8
[M+K]+ 298.93156 145.7
[M+H-H2O]+ 242.96566 145.6
[M+HCOO]- 304.96660 164.6
[M+CH3COO]- 318.98225 186.9
[M+Na-2H]- 280.94307 151.1
[M]+ 259.96785 165.3
[M]- 259.96895 165.3
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

No patent data available for this compound.