CID 129959851

1261643-22-4

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CC1=C(C(=CC=C1)C(=O)CBr)O
InChI
InChI=1S/C9H9BrO2/c1-6-3-2-4-7(9(6)12)8(11)5-10/h2-4,12H,5H2,1H3
InChIKey
DORQZQMOCRELTP-UHFFFAOYSA-N
Compound name
2-bromo-1-(2-hydroxy-3-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

227.97859 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.985866 139.6
[M+Na]+ 250.967808 151.3
[M-H]- 226.971314 145.0
[M+NH4]+ 246.012413 160.9
[M+K]+ 266.941748 140.3
[M+H-H2O]+ 210.975850 140.1
[M+HCOO]- 272.976791 159.7
[M+CH3COO]- 286.992441 185.3
[M+Na-2H]- 248.953256 145.6
[M]+ 227.97804142 158.4
[M]- 227.97913858 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

literature stripe

Patent stripe

patents stripe