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]+ 219.101576 146.9
[M+Na]+ 241.083518 154.6
[M-H]- 217.087024 153.1
[M+NH4]+ 236.128123 165.2
[M+K]+ 257.057458 152.4
[M+H-H2O]+ 201.091560 140.9
[M+HCOO]- 263.092501 169.5
[M+CH3COO]- 277.108151 184.2
[M+Na-2H]- 239.068966 151.2
[M]+ 218.09375142 148.2
[M]- 218.09484858 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.