CID 8501

4-chlorobenzoyl chloride

Structural Information

Molecular Formula
C7H4Cl2O
SMILES
C1=CC(=CC=C1C(=O)Cl)Cl
InChI
InChI=1S/C7H4Cl2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
InChIKey
RKIDDEGICSMIJA-UHFFFAOYSA-N
Compound name
4-chlorobenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

29
References

11169
Patents

173.96391 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.97119 127.5
[M+Na]+ 196.95313 137.9
[M-H]- 172.95663 131.0
[M+NH4]+ 191.99773 149.2
[M+K]+ 212.92707 133.3
[M+H-H2O]+ 156.96117 124.3
[M+HCOO]- 218.96211 142.5
[M+CH3COO]- 232.97776 177.2
[M+Na-2H]- 194.93858 133.8
[M]+ 173.96336 130.2
[M]- 173.96446 130.2
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