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]+ 273.148516 156.8
[M+Na]+ 295.130458 164.9
[M-H]- 271.133964 166.8
[M+NH4]+ 290.175063 168.3
[M+K]+ 311.104398 162.0
[M+H-H2O]+ 255.138500 150.5
[M+HCOO]- 317.139441 176.3
[M+CH3COO]- 331.155091 200.4
[M+Na-2H]- 293.115906 157.0
[M]+ 272.14069142 160.0
[M]- 272.14178858 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.