CID 54718450

(r)-5-methyl-tetronate

Structural Information

Molecular Formula
C5H6O3
SMILES
C[C@@H]1C(=CC(=O)O1)O
InChI
InChI=1S/C5H6O3/c1-3-4(6)2-5(7)8-3/h2-3,6H,1H3/t3-/m1/s1
InChIKey
JGAAAWQBYJNOIW-GSVOUGTGSA-N
Compound name
(2R)-3-hydroxy-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

114.03169 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.03897 116.6
[M+Na]+ 137.02091 126.3
[M-H]- 113.02441 120.3
[M+NH4]+ 132.06551 139.5
[M+K]+ 152.99485 126.7
[M+H-H2O]+ 97.028950 112.8
[M+HCOO]- 159.02989 140.2
[M+CH3COO]- 173.04554 164.4
[M+Na-2H]- 135.00636 123.1
[M]+ 114.03114 117.4
[M]- 114.03224 117.4
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

patents stripe