CID 80302650

1-(1-methylcyclopropyl)-3-phenylpropane-1,3-dione

Structural Information

Molecular Formula
C13H14O2
SMILES
CC1(CC1)C(=O)CC(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H14O2/c1-13(7-8-13)12(15)9-11(14)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKey
VROSZUDQONYAAF-UHFFFAOYSA-N
Compound name
1-(1-methylcyclopropyl)-3-phenylpropane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.09938 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.106656 144.3
[M+Na]+ 225.088598 152.6
[M-H]- 201.092104 151.9
[M+NH4]+ 220.133203 160.1
[M+K]+ 241.062538 150.7
[M+H-H2O]+ 185.096640 138.5
[M+HCOO]- 247.097581 166.6
[M+CH3COO]- 261.113231 188.5
[M+Na-2H]- 223.074046 149.6
[M]+ 202.09883142 147.4
[M]- 202.09992858 147.4
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.