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]+ 287.16418 161.6
[M+Na]+ 309.14612 170.4
[M-H]- 285.14962 171.7
[M+NH4]+ 304.19072 174.6
[M+K]+ 325.12006 167.8
[M+H-H2O]+ 269.15416 156.1
[M+HCOO]- 331.15510 181.4
[M+CH3COO]- 345.17075 201.9
[M+Na-2H]- 307.13157 163.5
[M]+ 286.15635 166.2
[M]- 286.15745 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.