CID 2757057

3-bromo-4-methylbenzoyl chloride

Structural Information

Molecular Formula
C8H6BrClO
SMILES
CC1=C(C=C(C=C1)C(=O)Cl)Br
InChI
InChI=1S/C8H6BrClO/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3
InChIKey
LQBIFQKBCLOXHC-UHFFFAOYSA-N
Compound name
3-bromo-4-methylbenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

119
Patents

231.92906 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.93634 136.0
[M+Na]+ 254.91828 141.3
[M+NH4]+ 249.96288 141.8
[M+K]+ 270.89222 140.5
[M-H]- 230.92178 137.1
[M+Na-2H]- 252.90373 140.5
[M]+ 231.92851 136.2
[M]- 231.92961 136.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe