CID 118573514

1-(4-bromo-3-(hydroxymethyl)phenyl)ethanone

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CC(=O)C1=CC(=C(C=C1)Br)CO
InChI
InChI=1S/C9H9BrO2/c1-6(12)7-2-3-9(10)8(4-7)5-11/h2-4,11H,5H2,1H3
InChIKey
GJPHOKGFGGIQCC-UHFFFAOYSA-N
Compound name
1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

227.97859 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 139.6
[M+Na]+ 250.96781 151.3
[M-H]- 226.97131 145.0
[M+NH4]+ 246.01241 160.9
[M+K]+ 266.94175 140.3
[M+H-H2O]+ 210.97585 140.1
[M+HCOO]- 272.97679 159.7
[M+CH3COO]- 286.99244 185.3
[M+Na-2H]- 248.95326 145.6
[M]+ 227.97804 158.4
[M]- 227.97914 158.4
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