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

literature stripe

Patent stripe

patents stripe