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

29
Patents

201.99522 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.00250 137.0
[M+Na]+ 224.98444 146.6
[M-H]- 200.98794 140.1
[M+NH4]+ 220.02904 157.6
[M+K]+ 240.95838 141.5
[M+H-H2O]+ 184.99248 133.3
[M+HCOO]- 246.99342 151.4
[M+CH3COO]- 261.00907 183.1
[M+Na-2H]- 222.96989 142.2
[M]+ 201.99467 140.4
[M]- 201.99577 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