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 157.2
[M+Na]+ 275.10763 168.1
[M+NH4]+ 270.15223 167.5
[M+K]+ 291.08157 160.3
[M-H]- 251.11113 161.8
[M+Na-2H]- 273.09308 163.4
[M]+ 252.11786 160.7
[M]- 252.11896 160.7
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.