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

67
Patents

222.0892 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 147.7
[M+Na]+ 245.07842 153.6
[M-H]- 221.08192 154.1
[M+NH4]+ 240.12302 164.1
[M+K]+ 261.05236 154.4
[M+H-H2O]+ 205.08646 141.5
[M+HCOO]- 267.08740 165.2
[M+CH3COO]- 281.10305 183.8
[M+Na-2H]- 243.06387 154.4
[M]+ 222.08865 146.4
[M]- 222.08975 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

No literature data available for this compound.

Patent stripe

patents stripe