CID 12337536

2-(2-chloroethyl)benzoyl chloride

Structural Information

Molecular Formula
C9H8Cl2O
SMILES
C1=CC=C(C(=C1)CCCl)C(=O)Cl
InChI
InChI=1S/C9H8Cl2O/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5-6H2
InChIKey
PKRRIFLRGGRFQO-UHFFFAOYSA-N
Compound name
2-(2-chloroethyl)benzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

201.99522 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.002496 137.0
[M+Na]+ 224.984438 146.6
[M-H]- 200.987944 140.1
[M+NH4]+ 220.029043 157.6
[M+K]+ 240.958378 141.5
[M+H-H2O]+ 184.992480 133.3
[M+HCOO]- 246.993421 151.4
[M+CH3COO]- 261.009071 183.1
[M+Na-2H]- 222.969886 142.2
[M]+ 201.99467142 140.4
[M]- 201.99576858 140.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe