CID 54687911

4-[cyclopropyl(phenyl)methyl]-3-hydroxy-2-isopropyl-2h-furan-5-one

Structural Information

Molecular Formula
C17H20O3
SMILES
CC(C)C1C(=C(C(=O)O1)C(C2CC2)C3=CC=CC=C3)O
InChI
InChI=1S/C17H20O3/c1-10(2)16-15(18)14(17(19)20-16)13(12-8-9-12)11-6-4-3-5-7-11/h3-7,10,12-13,16,18H,8-9H2,1-2H3
InChIKey
XNAMVUOFKRQVND-UHFFFAOYSA-N
Compound name
4-[cyclopropyl(phenyl)methyl]-3-hydroxy-2-propan-2-yl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.14124 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.14852 156.8
[M+Na]+ 295.13046 164.9
[M-H]- 271.13396 166.8
[M+NH4]+ 290.17506 168.3
[M+K]+ 311.10440 162.0
[M+H-H2O]+ 255.13850 150.5
[M+HCOO]- 317.13944 176.3
[M+CH3COO]- 331.15509 200.4
[M+Na-2H]- 293.11591 157.0
[M]+ 272.14069 160.0
[M]- 272.14179 160.0
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.