CID 5748730

2-thia-5-oxa-4,7-dimethylheptan-7-ol

Structural Information

Molecular Formula
C7H16O2S
SMILES
C[C@@H](CO[C@H](C)CSC)O
InChI
InChI=1S/C7H16O2S/c1-6(8)4-9-7(2)5-10-3/h6-8H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKey
WYHWTENYOVYBQX-NKWVEPMBSA-N
Compound name
(2S)-1-[(2R)-1-methylsulfanylpropan-2-yl]oxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.0871 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.09438 136.9
[M+Na]+ 187.07632 142.6
[M-H]- 163.07982 135.8
[M+NH4]+ 182.12092 157.4
[M+K]+ 203.05026 142.0
[M+H-H2O]+ 147.08436 132.0
[M+HCOO]- 209.08530 151.8
[M+CH3COO]- 223.10095 177.0
[M+Na-2H]- 185.06177 137.1
[M]+ 164.08655 140.3
[M]- 164.08765 140.3
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.