CID 101294

Bromomethyl 3-methoxyphenyl ketone

Structural Information

Molecular Formula
C9H9BrO2
SMILES
COC1=CC=CC(=C1)C(=O)CBr
InChI
InChI=1S/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3
InChIKey
IOOHBIFQNQQUFI-UHFFFAOYSA-N
Compound name
2-bromo-1-(3-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

1824
Patents

227.97859 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.985866 139.4
[M+Na]+ 250.967808 150.8
[M-H]- 226.971314 145.8
[M+NH4]+ 246.012413 161.1
[M+K]+ 266.941748 140.7
[M+H-H2O]+ 210.975850 139.6
[M+HCOO]- 272.976791 161.0
[M+CH3COO]- 286.992441 186.7
[M+Na-2H]- 248.953256 146.7
[M]+ 227.97804142 159.7
[M]- 227.97913858 159.7
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