CID 65413

3-(methylthio)-1-hexanol

Structural Information

Molecular Formula
C7H16OS
SMILES
CCCC(CCO)SC
InChI
InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3
InChIKey
JSASXSHMJYRPCM-UHFFFAOYSA-N
Compound name
3-methylsulfanylhexan-1-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

1824
Patents

148.0922 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.09948 133.2
[M+Na]+ 171.08142 139.3
[M-H]- 147.08492 132.1
[M+NH4]+ 166.12602 154.5
[M+K]+ 187.05536 137.7
[M+H-H2O]+ 131.08946 128.5
[M+HCOO]- 193.09040 148.8
[M+CH3COO]- 207.10605 174.3
[M+Na-2H]- 169.06687 134.4
[M]+ 148.09165 135.8
[M]- 148.09275 135.8
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