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

16
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 127.1
[M+Na]+ 169.04712 133.2
[M-H]- 145.05062 130.4
[M+NH4]+ 164.09172 146.7
[M+K]+ 185.02106 135.8
[M+H-H2O]+ 129.05516 122.8
[M+HCOO]- 191.05610 145.0
[M+CH3COO]- 205.07175 168.6
[M+Na-2H]- 167.03257 135.5
[M]+ 146.05735 125.8
[M]- 146.05845 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