CID 12562878

3-methyl-1-(phenylsulfanyl)butan-2-ol

Structural Information

Molecular Formula
C11H16OS
SMILES
CC(C)C(CSC1=CC=CC=C1)O
InChI
InChI=1S/C11H16OS/c1-9(2)11(12)8-13-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3
InChIKey
JYKAAQDFSNKNJE-UHFFFAOYSA-N
Compound name
3-methyl-1-phenylsulfanylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.0922 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.099476 143.5
[M+Na]+ 219.081418 149.2
[M-H]- 195.084924 145.6
[M+NH4]+ 214.126023 162.7
[M+K]+ 235.055358 146.4
[M+H-H2O]+ 179.089460 137.8
[M+HCOO]- 241.090401 158.8
[M+CH3COO]- 255.106051 182.3
[M+Na-2H]- 217.066866 144.6
[M]+ 196.09165142 144.7
[M]- 196.09274858 144.7
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.