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

1
Patents

194.0943 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.101576 141.2
[M+Na]+ 217.083518 147.6
[M-H]- 193.087024 147.8
[M+NH4]+ 212.128123 157.3
[M+K]+ 233.057458 147.8
[M+H-H2O]+ 177.091560 134.8
[M+HCOO]- 239.092501 159.6
[M+CH3COO]- 253.108151 180.0
[M+Na-2H]- 215.068966 147.8
[M]+ 194.09375142 139.5
[M]- 194.09484858 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