CID 10130039

3-methyl-3-sulfanylhexan-1-ol

Structural Information

Molecular Formula
C7H16OS
SMILES
CCCC(C)(CCO)S
InChI
InChI=1S/C7H16OS/c1-3-4-7(2,9)5-6-8/h8-9H,3-6H2,1-2H3
InChIKey
PSALIMFZUGITJC-UHFFFAOYSA-N
Compound name
3-methyl-3-sulfanylhexan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

530
Patents

148.0922 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.09948 133.4
[M+Na]+ 171.08142 140.2
[M-H]- 147.08492 132.5
[M+NH4]+ 166.12602 155.0
[M+K]+ 187.05536 138.6
[M+H-H2O]+ 131.08946 129.3
[M+HCOO]- 193.09040 148.7
[M+CH3COO]- 207.10605 173.8
[M+Na-2H]- 169.06687 136.5
[M]+ 148.09165 136.2
[M]- 148.09275 136.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe