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

126
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 135.7
[M+Na]+ 254.91828 149.5
[M-H]- 230.92178 142.6
[M+NH4]+ 249.96288 158.6
[M+K]+ 270.89222 137.1
[M+H-H2O]+ 214.92632 137.4
[M+HCOO]- 276.92726 153.2
[M+CH3COO]- 290.94291 186.7
[M+Na-2H]- 252.90373 142.7
[M]+ 231.92851 156.5
[M]- 231.92961 156.5
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