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]+ 203.10666 144.3
[M+Na]+ 225.08860 152.6
[M-H]- 201.09210 151.9
[M+NH4]+ 220.13320 160.1
[M+K]+ 241.06254 150.7
[M+H-H2O]+ 185.09664 138.5
[M+HCOO]- 247.09758 166.6
[M+CH3COO]- 261.11323 188.5
[M+Na-2H]- 223.07405 149.6
[M]+ 202.09883 147.4
[M]- 202.09993 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.