CID 704798

5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
CC1(COC(OC1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H14O4/c1-12(11(13)14)7-15-10(16-8-12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)
InChIKey
WDSCTZOPHREENN-UHFFFAOYSA-N
Compound name
5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

222.0892 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 147.7
[M+Na]+ 245.078418 153.6
[M-H]- 221.081924 154.1
[M+NH4]+ 240.123023 164.1
[M+K]+ 261.052358 154.4
[M+H-H2O]+ 205.086460 141.5
[M+HCOO]- 267.087401 165.2
[M+CH3COO]- 281.103051 183.8
[M+Na-2H]- 243.063866 154.4
[M]+ 222.08865142 146.4
[M]- 222.08974858 146.4
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