CID 54676475

78128-85-5

Structural Information

Molecular Formula
C13H14O3
SMILES
C1C(=C(C(=O)O1)CCCC2=CC=CC=C2)O
InChI
InChI=1S/C13H14O3/c14-12-9-16-13(15)11(12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,14H,4,7-9H2
InChIKey
CNYGDWQUBNSOAR-UHFFFAOYSA-N
Compound name
3-hydroxy-4-(3-phenylpropyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.0943 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 146.9
[M+Na]+ 241.08352 154.6
[M-H]- 217.08702 153.1
[M+NH4]+ 236.12812 165.2
[M+K]+ 257.05746 152.4
[M+H-H2O]+ 201.09156 140.9
[M+HCOO]- 263.09250 169.5
[M+CH3COO]- 277.10815 184.2
[M+Na-2H]- 239.06897 151.2
[M]+ 218.09375 148.2
[M]- 218.09485 148.2
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.