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]+ 271.13286 157.1
[M+Na]+ 293.11480 165.9
[M-H]- 269.11830 167.0
[M+NH4]+ 288.15940 168.7
[M+K]+ 309.08874 161.9
[M+H-H2O]+ 253.12284 150.7
[M+HCOO]- 315.12378 177.7
[M+CH3COO]- 329.13943 198.2
[M+Na-2H]- 291.10025 158.3
[M]+ 270.12503 160.1
[M]- 270.12613 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