CID 165224

1-isothiocyanato-6-(methylthio)hexane

Structural Information

Molecular Formula
C8H15NS2
SMILES
CSCCCCCCN=C=S
InChI
InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3
InChIKey
YIBXPFAXPUDDTK-UHFFFAOYSA-N
Compound name
1-isothiocyanato-6-methylsulfanylhexane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

8
References

225
Patents

189.06459 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.07187 139.0
[M+Na]+ 212.05381 145.5
[M-H]- 188.05731 140.1
[M+NH4]+ 207.09841 159.7
[M+K]+ 228.02775 141.6
[M+H-H2O]+ 172.06185 132.9
[M+HCOO]- 234.06279 153.3
[M+CH3COO]- 248.07844 187.0
[M+Na-2H]- 210.03926 139.7
[M]+ 189.06404 143.1
[M]- 189.06514 143.1
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