CID 270423

2-bromo-1-(3,4-dimethoxyphenyl)ethan-1-one

Structural Information

Molecular Formula
C10H11BrO3
SMILES
COC1=C(C=C(C=C1)C(=O)CBr)OC
InChI
InChI=1S/C10H11BrO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5H,6H2,1-2H3
InChIKey
NUAIPKMBWNVQIM-UHFFFAOYSA-N
Compound name
2-bromo-1-(3,4-dimethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

424
Patents

257.98917 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.99645 145.8
[M+Na]+ 280.97839 157.5
[M-H]- 256.98189 152.4
[M+NH4]+ 276.02299 166.6
[M+K]+ 296.95233 147.7
[M+H-H2O]+ 240.98643 145.7
[M+HCOO]- 302.98737 167.3
[M+CH3COO]- 317.00302 192.5
[M+Na-2H]- 278.96384 151.9
[M]+ 257.98862 168.1
[M]- 257.98972 168.1
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