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: 440
Patents: 205.05951 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	206.066786	143.2
[M+Na]+	228.048728	149.5
[M-H]-	204.052234	144.3
[M+NH4]+	223.093333	163.0
[M+K]+	244.022668	145.7
[M+H-H2O]+	188.056770	136.9
[M+HCOO]-	250.057711	156.8
[M+CH3COO]-	264.073361	188.8
[M+Na-2H]-	226.034176	142.9
[M]+	205.05896142	147.4
[M]-	205.06005858	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe