CID 19962532

116193-72-7

Structural Information

Molecular Formula
C8H14O4
SMILES
CC(C)C1OCC(CO1)C(=O)O
InChI
InChI=1S/C8H14O4/c1-5(2)8-11-3-6(4-12-8)7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)
InChIKey
LAMFNZWIXHJCMW-UHFFFAOYSA-N
Compound name
2-propan-2-yl-1,3-dioxane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

39
Patents

174.0892 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.096476 137.3
[M+Na]+ 197.078418 142.3
[M-H]- 173.081924 140.3
[M+NH4]+ 192.123023 154.0
[M+K]+ 213.052358 144.6
[M+H-H2O]+ 157.086460 132.0
[M+HCOO]- 219.087401 153.5
[M+CH3COO]- 233.103051 177.3
[M+Na-2H]- 195.063866 141.4
[M]+ 174.08865142 136.1
[M]- 174.08974858 136.1
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