CID 212624

Brn 1248366

Structural Information

Molecular Formula
C14H20O2S
SMILES
CC(C)C1=CC=C(C=C1)C2(OC(CS2)CO)C
InChI
InChI=1S/C14H20O2S/c1-10(2)11-4-6-12(7-5-11)14(3)16-13(8-15)9-17-14/h4-7,10,13,15H,8-9H2,1-3H3
InChIKey
YPNQWMFQELDTOP-UHFFFAOYSA-N
Compound name
[2-methyl-2-(4-propan-2-ylphenyl)-1,3-oxathiolan-5-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.11841 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12569 157.0
[M+Na]+ 275.10763 164.0
[M-H]- 251.11113 163.2
[M+NH4]+ 270.15223 176.8
[M+K]+ 291.08157 161.9
[M+H-H2O]+ 235.11567 152.2
[M+HCOO]- 297.11661 171.4
[M+CH3COO]- 311.13226 190.5
[M+Na-2H]- 273.09308 157.2
[M]+ 252.11786 158.7
[M]- 252.11896 158.7
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

No patent data available for this compound.