CID 70136

4-(chloromethyl)benzoyl chloride

Structural Information

Molecular Formula
C8H6Cl2O
SMILES
C1=CC(=CC=C1CCl)C(=O)Cl
InChI
InChI=1S/C8H6Cl2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2
InChIKey
RCOVTJVRTZGSBP-UHFFFAOYSA-N
Compound name
4-(chloromethyl)benzoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2527
Patents

187.97957 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.986846 132.3
[M+Na]+ 210.968788 142.2
[M-H]- 186.972294 135.5
[M+NH4]+ 206.013393 153.4
[M+K]+ 226.942728 137.4
[M+H-H2O]+ 170.976830 128.8
[M+HCOO]- 232.977771 146.9
[M+CH3COO]- 246.993421 180.1
[M+Na-2H]- 208.954236 138.0
[M]+ 187.97902142 135.3
[M]- 187.98011858 135.3
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