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]+ 223.05203 142.3
[M+Na]+ 245.03397 151.8
[M-H]- 221.03747 149.7
[M+NH4]+ 240.07857 156.6
[M+K]+ 261.00791 147.3
[M+H-H2O]+ 205.04201 136.5
[M+HCOO]- 267.04295 161.0
[M+CH3COO]- 281.05860 190.8
[M+Na-2H]- 243.01942 146.2
[M]+ 222.04420 147.0
[M]- 222.04530 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