CID 12535109

72422-80-1

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CC1=CC(=CC(=C1O)C(=O)C)Br
InChI
InChI=1S/C9H9BrO2/c1-5-3-7(10)4-8(6(2)11)9(5)12/h3-4,12H,1-2H3
InChIKey
FYCJGBWDWQDUPT-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-hydroxy-3-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

227.97859 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.985866 138.5
[M+Na]+ 250.967808 151.1
[M-H]- 226.971314 144.3
[M+NH4]+ 246.012413 160.1
[M+K]+ 266.941748 140.2
[M+H-H2O]+ 210.975850 139.2
[M+HCOO]- 272.976791 158.6
[M+CH3COO]- 286.992441 186.5
[M+Na-2H]- 248.953256 144.0
[M]+ 227.97804142 157.7
[M]- 227.97913858 157.7
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