CID 729501

5-(4-chlorophenyl)cyclohexane-1,3-dione

Structural Information

Molecular Formula
C12H11ClO2
SMILES
C1C(CC(=O)CC1=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H11ClO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
InChIKey
MAFYKXZPGMHTIA-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

222.04475 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.052026 144.9
[M+Na]+ 245.033968 153.4
[M-H]- 221.037474 151.5
[M+NH4]+ 240.078573 164.2
[M+K]+ 261.007908 148.8
[M+H-H2O]+ 205.042010 139.3
[M+HCOO]- 267.042951 161.9
[M+CH3COO]- 281.058601 186.6
[M+Na-2H]- 243.019416 148.5
[M]+ 222.04420142 143.8
[M]- 222.04529858 143.8
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