CID 7021534

4-bromo-3-methylbenzoyl chloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

206
Patents

231.92906 Da
Monoisotopic Mass

4.1
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

literature stripe

Patent stripe

patents stripe