CID 25219638

2-bromo-1-(3,4-dimethylphenyl)propan-1-one

Structural Information

Molecular Formula
C11H13BrO
SMILES
CC1=C(C=C(C=C1)C(=O)C(C)Br)C
InChI
InChI=1S/C11H13BrO/c1-7-4-5-10(6-8(7)2)11(13)9(3)12/h4-6,9H,1-3H3
InChIKey
INDOZXXMTNQGHR-UHFFFAOYSA-N
Compound name
2-bromo-1-(3,4-dimethylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

240.01498 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.02226 145.0
[M+Na]+ 263.00420 156.3
[M-H]- 239.00770 151.6
[M+NH4]+ 258.04880 166.6
[M+K]+ 278.97814 145.7
[M+H-H2O]+ 223.01224 145.4
[M+HCOO]- 285.01318 164.9
[M+CH3COO]- 299.02883 192.4
[M+Na-2H]- 260.98965 149.5
[M]+ 240.01443 164.4
[M]- 240.01553 164.4
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