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

42
Patents

222.04475 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.05203 144.9
[M+Na]+ 245.03397 153.4
[M-H]- 221.03747 151.5
[M+NH4]+ 240.07857 164.2
[M+K]+ 261.00791 148.8
[M+H-H2O]+ 205.04201 139.3
[M+HCOO]- 267.04295 161.9
[M+CH3COO]- 281.05860 186.6
[M+Na-2H]- 243.01942 148.5
[M]+ 222.04420 143.8
[M]- 222.04530 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