CID 3016395

2-(chloromethyl)benzoyl chloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

587
Patents

187.97957 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.98685 132.3
[M+Na]+ 210.96879 142.2
[M-H]- 186.97229 135.5
[M+NH4]+ 206.01339 153.4
[M+K]+ 226.94273 137.4
[M+H-H2O]+ 170.97683 128.8
[M+HCOO]- 232.97777 146.9
[M+CH3COO]- 246.99342 180.1
[M+Na-2H]- 208.95424 138.0
[M]+ 187.97902 135.3
[M]- 187.98012 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