CID 113333

3-chloro-1-(5-chloro-2-methylphenyl)-1-propanone

Structural Information

Molecular Formula
C10H10Cl2O
SMILES
CC1=C(C=C(C=C1)Cl)C(=O)CCCl
InChI
InChI=1S/C10H10Cl2O/c1-7-2-3-8(12)6-9(7)10(13)4-5-11/h2-3,6H,4-5H2,1H3
InChIKey
VBICFYLYNPVUKS-UHFFFAOYSA-N
Compound name
3-chloro-1-(5-chloro-2-methylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.01086 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.01814 140.9
[M+Na]+ 239.00008 150.9
[M-H]- 215.00358 144.2
[M+NH4]+ 234.04468 161.2
[M+K]+ 254.97402 145.7
[M+H-H2O]+ 199.00812 137.3
[M+HCOO]- 261.00906 154.9
[M+CH3COO]- 275.02471 187.2
[M+Na-2H]- 236.98553 144.9
[M]+ 216.01031 145.1
[M]- 216.01141 145.1
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

No patent data available for this compound.