CID 54687915

3-[cyclopropyl(phenyl)methyl]-5,5-diethyl-4-hydroxy-furan-2-one

Structural Information

Molecular Formula
C18H22O3
SMILES
CCC1(C(=C(C(=O)O1)C(C2CC2)C3=CC=CC=C3)O)CC
InChI
InChI=1S/C18H22O3/c1-3-18(4-2)16(19)15(17(20)21-18)14(13-10-11-13)12-8-6-5-7-9-12/h5-9,13-14,19H,3-4,10-11H2,1-2H3
InChIKey
BGCNBLOSKWDXJP-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-5,5-diethyl-4-hydroxyfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1569 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.164176 161.6
[M+Na]+ 309.146118 170.4
[M-H]- 285.149624 171.7
[M+NH4]+ 304.190723 174.6
[M+K]+ 325.120058 167.8
[M+H-H2O]+ 269.154160 156.1
[M+HCOO]- 331.155101 181.4
[M+CH3COO]- 345.170751 201.9
[M+Na-2H]- 307.131566 163.5
[M]+ 286.15635142 166.2
[M]- 286.15744858 166.2
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.