CID 5068289

4-bromomethyl-benzoyl chloride

Structural Information

Molecular Formula
C8H6BrClO
SMILES
C1=CC(=CC=C1CBr)C(=O)Cl
InChI
InChI=1S/C8H6BrClO/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2
InChIKey
OPOIIZVRMQZRJP-UHFFFAOYSA-N
Compound name
4-(bromomethyl)benzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

158
Patents

231.92906 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.936336 136.6
[M+Na]+ 254.918278 149.6
[M-H]- 230.921784 143.2
[M+NH4]+ 249.962883 159.3
[M+K]+ 270.892218 137.2
[M+H-H2O]+ 214.926320 138.2
[M+HCOO]- 276.927261 154.1
[M+CH3COO]- 290.942911 185.7
[M+Na-2H]- 252.903726 144.3
[M]+ 231.92851142 157.1
[M]- 231.92960858 157.1
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