CID 54691240

Schembl7370045

Structural Information

Molecular Formula
C17H18O3
SMILES
CC/C=C\1/C(=C(C(=O)O1)C(C2CC2)C3=CC=CC=C3)O
InChI
InChI=1S/C17H18O3/c1-2-6-13-16(18)15(17(19)20-13)14(12-9-10-12)11-7-4-3-5-8-11/h3-8,12,14,18H,2,9-10H2,1H3/b13-6-
InChIKey
QEZOMXIVLLSRMO-MLPAPPSSSA-N
Compound name
(5Z)-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-propylidenefuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

270.12558 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.132856 157.1
[M+Na]+ 293.114798 165.9
[M-H]- 269.118304 167.0
[M+NH4]+ 288.159403 168.7
[M+K]+ 309.088738 161.9
[M+H-H2O]+ 253.122840 150.7
[M+HCOO]- 315.123781 177.7
[M+CH3COO]- 329.139431 198.2
[M+Na-2H]- 291.100246 158.3
[M]+ 270.12503142 160.1
[M]- 270.12612858 160.1
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