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

199
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 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

literature stripe

Patent stripe

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