CID 52856

2-(4-methylphenyl)-1,3-dioxan-5-ol

Structural Information

Molecular Formula
C11H14O3
SMILES
CC1=CC=C(C=C1)C2OCC(CO2)O
InChI
InChI=1S/C11H14O3/c1-8-2-4-9(5-3-8)11-13-6-10(12)7-14-11/h2-5,10-12H,6-7H2,1H3
InChIKey
IIDQVIGMKXQUDM-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-1,3-dioxan-5-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

194.0943 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.10158 141.2
[M+Na]+ 217.08352 147.6
[M-H]- 193.08702 147.8
[M+NH4]+ 212.12812 157.3
[M+K]+ 233.05746 147.8
[M+H-H2O]+ 177.09156 134.8
[M+HCOO]- 239.09250 159.6
[M+CH3COO]- 253.10815 180.0
[M+Na-2H]- 215.06897 147.8
[M]+ 194.09375 139.5
[M]- 194.09485 139.5
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