CID 9815648

Hesperin

Structural Information

Molecular Formula
C8H15NOS2
SMILES
CS(=O)CCCCCCN=C=S
InChI
InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3
InChIKey
XQZVZULJKVALRI-UHFFFAOYSA-N
Compound name
1-isothiocyanato-6-methylsulfinylhexane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

39
References

437
Patents

205.05951 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.06679 143.2
[M+Na]+ 228.04873 149.5
[M-H]- 204.05223 144.3
[M+NH4]+ 223.09333 163.0
[M+K]+ 244.02267 145.7
[M+H-H2O]+ 188.05677 136.9
[M+HCOO]- 250.05771 156.8
[M+CH3COO]- 264.07336 188.8
[M+Na-2H]- 226.03418 142.9
[M]+ 205.05896 147.4
[M]- 205.06006 147.4
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.