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]+ 147.06518 127.5
[M+Na]+ 169.04712 133.7
[M-H]- 145.05062 130.9
[M+NH4]+ 164.09172 145.5
[M+K]+ 185.02106 136.0
[M+H-H2O]+ 129.05516 122.6
[M+HCOO]- 191.05610 145.5
[M+CH3COO]- 205.07175 170.3
[M+Na-2H]- 167.03257 134.1
[M]+ 146.05735 126.3
[M]- 146.05845 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.