CID 11334055

2-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C9H9BrO3
SMILES
C1=CC(=C(C=C1C(=O)CBr)CO)O
InChI
InChI=1S/C9H9BrO3/c10-4-9(13)6-1-2-8(12)7(3-6)5-11/h1-3,11-12H,4-5H2
InChIKey
XWRBIXFTHXFQKC-UHFFFAOYSA-N
Compound name
2-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

243.97351 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.980786 143.3
[M+Na]+ 266.962728 154.4
[M-H]- 242.966234 147.3
[M+NH4]+ 262.007333 163.2
[M+K]+ 282.936668 143.0
[M+H-H2O]+ 226.970770 143.6
[M+HCOO]- 288.971711 162.1
[M+CH3COO]- 302.987361 184.9
[M+Na-2H]- 264.948176 148.8
[M]+ 243.97296142 161.6
[M]- 243.97405858 161.6
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