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

63
Patents

146.0579 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.06518 127.2
[M+Na]+ 169.04712 132.9
[M-H]- 145.05062 131.7
[M+NH4]+ 164.09172 145.6
[M+K]+ 185.02106 136.2
[M+H-H2O]+ 129.05516 121.9
[M+HCOO]- 191.05610 146.7
[M+CH3COO]- 205.07175 171.0
[M+Na-2H]- 167.03257 134.9
[M]+ 146.05735 127.4
[M]- 146.05845 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