CID 63319814

1-(4-chlorophenyl)-3-cyclopropylpropane-1,3-dione

Structural Information

Molecular Formula
C12H11ClO2
SMILES
C1CC1C(=O)CC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H11ClO2/c13-10-5-3-9(4-6-10)12(15)7-11(14)8-1-2-8/h3-6,8H,1-2,7H2
InChIKey
JNEQJXIECDXYCO-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-cyclopropylpropane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

222.04475 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.052026 142.3
[M+Na]+ 245.033968 151.8
[M-H]- 221.037474 149.7
[M+NH4]+ 240.078573 156.6
[M+K]+ 261.007908 147.3
[M+H-H2O]+ 205.042010 136.5
[M+HCOO]- 267.042951 161.0
[M+CH3COO]- 281.058601 190.8
[M+Na-2H]- 243.019416 146.2
[M]+ 222.04420142 147.0
[M]- 222.04529858 147.0
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