CID 69272

2-bromo-4'-methylacetophenone

Structural Information

Molecular Formula
C9H9BrO
SMILES
CC1=CC=C(C=C1)C(=O)CBr
InChI
InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
InChIKey
KRVGXFREOJHJAX-UHFFFAOYSA-N
Compound name
2-bromo-1-(4-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1987
Patents

211.98367 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.99095 136.5
[M+Na]+ 234.97289 148.0
[M-H]- 210.97639 143.0
[M+NH4]+ 230.01749 158.9
[M+K]+ 250.94683 137.5
[M+H-H2O]+ 194.98093 137.0
[M+HCOO]- 256.98187 158.0
[M+CH3COO]- 270.99752 184.9
[M+Na-2H]- 232.95834 143.8
[M]+ 211.98312 155.4
[M]- 211.98422 155.4
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