CID 131575081

2091906-33-9

Structural Information

Molecular Formula
C6H10O4
SMILES
C[C@H]1[C@H](OCCO1)C(=O)O
InChI
InChI=1S/C6H10O4/c1-4-5(6(7)8)10-3-2-9-4/h4-5H,2-3H2,1H3,(H,7,8)/t4-,5-/m0/s1
InChIKey
ORABVXWUIHLPPW-WHFBIAKZSA-N
Compound name
(2S,3S)-3-methyl-1,4-dioxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

146.0579 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.065176 127.5
[M+Na]+ 169.047118 133.7
[M-H]- 145.050624 130.9
[M+NH4]+ 164.091723 145.5
[M+K]+ 185.021058 136.0
[M+H-H2O]+ 129.055160 122.6
[M+HCOO]- 191.056101 145.5
[M+CH3COO]- 205.071751 170.3
[M+Na-2H]- 167.032566 134.1
[M]+ 146.05735142 126.3
[M]- 146.05844858 126.3
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.