CID 1531426

5-methyl-1,3-dioxane-5-carboxylic acid

Structural Information

Molecular Formula
C6H10O4
SMILES
CC1(COCOC1)C(=O)O
InChI
InChI=1S/C6H10O4/c1-6(5(7)8)2-9-4-10-3-6/h2-4H2,1H3,(H,7,8)
InChIKey
UCOODYJIUVFCNZ-UHFFFAOYSA-N
Compound name
5-methyl-1,3-dioxane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
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 127.1
[M+Na]+ 169.047118 133.2
[M-H]- 145.050624 130.4
[M+NH4]+ 164.091723 146.7
[M+K]+ 185.021058 135.8
[M+H-H2O]+ 129.055160 122.8
[M+HCOO]- 191.056101 145.0
[M+CH3COO]- 205.071751 168.6
[M+Na-2H]- 167.032566 135.5
[M]+ 146.05735142 125.8
[M]- 146.05844858 125.8
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