CID 131750886

5-(2-hydroxyethylidene)-4-(hydroxymethyl)-2(5h)-furanone, 9ci

Structural Information

Molecular Formula
C7H8O4
SMILES
C\1=C(C(=O)O/C1=C/CO)CO
InChI
InChI=1S/C7H8O4/c8-2-1-6-3-5(4-9)7(10)11-6/h1,3,8-9H,2,4H2/b6-1+
InChIKey
LYJDVGNTDYPSTE-LZCJLJQNSA-N
Compound name
(5E)-5-(2-hydroxyethylidene)-3-(hydroxymethyl)furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.04225 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.049526 128.8
[M+Na]+ 179.031468 137.4
[M-H]- 155.034974 130.7
[M+NH4]+ 174.076073 149.1
[M+K]+ 195.005408 136.2
[M+H-H2O]+ 139.039510 124.5
[M+HCOO]- 201.040451 150.5
[M+CH3COO]- 215.056101 168.6
[M+Na-2H]- 177.016916 133.6
[M]+ 156.04170142 129.1
[M]- 156.04279858 129.1
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.