CID 54431572

Methyl 1,4-dioxane-2-carboxylate

Structural Information

Molecular Formula
C6H10O4
SMILES
COC(=O)C1COCCO1
InChI
InChI=1S/C6H10O4/c1-8-6(7)5-4-9-2-3-10-5/h5H,2-4H2,1H3
InChIKey
RZINJPRFHLZTNT-UHFFFAOYSA-N
Compound name
methyl 1,4-dioxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

146.0579 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.065176 127.2
[M+Na]+ 169.047118 132.9
[M-H]- 145.050624 131.7
[M+NH4]+ 164.091723 145.6
[M+K]+ 185.021058 136.2
[M+H-H2O]+ 129.055160 121.9
[M+HCOO]- 191.056101 146.7
[M+CH3COO]- 205.071751 171.0
[M+Na-2H]- 167.032566 134.9
[M]+ 146.05735142 127.4
[M]- 146.05844858 127.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe