CID 2733325

3-(dichloromethyl)benzoyl chloride

Structural Information

Molecular Formula
C8H5Cl3O
SMILES
C1=CC(=CC(=C1)C(=O)Cl)C(Cl)Cl
InChI
InChI=1S/C8H5Cl3O/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,7H
InChIKey
RXYDVDHUAVNAND-UHFFFAOYSA-N
Compound name
3-(dichloromethyl)benzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

221.9406 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.94788 137.6
[M+Na]+ 244.92982 147.2
[M-H]- 220.93332 139.7
[M+NH4]+ 239.97442 157.1
[M+K]+ 260.90376 141.9
[M+H-H2O]+ 204.93786 134.9
[M+HCOO]- 266.93880 145.9
[M+CH3COO]- 280.95445 186.6
[M+Na-2H]- 242.91527 141.2
[M]+ 221.94005 140.2
[M]- 221.94115 140.2
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

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