CID 11355776

2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid

Structural Information

Molecular Formula
C8H14O4
SMILES
CC1(OCC(CO1)(C)C(=O)O)C
InChI
InChI=1S/C8H14O4/c1-7(2)11-4-8(3,5-12-7)6(9)10/h4-5H2,1-3H3,(H,9,10)
InChIKey
WZEWDEAIHCUMKY-UHFFFAOYSA-N
Compound name
2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

435
Patents

174.0892 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.09648 133.3
[M+Na]+ 197.07842 140.5
[M-H]- 173.08192 137.1
[M+NH4]+ 192.12302 154.2
[M+K]+ 213.05236 143.1
[M+H-H2O]+ 157.08646 130.1
[M+HCOO]- 219.08740 150.6
[M+CH3COO]- 233.10305 175.7
[M+Na-2H]- 195.06387 141.6
[M]+ 174.08865 133.7
[M]- 174.08975 133.7
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