CID 24989682

1-isothiocyanato-6-(methylsulfonyl)-hexane

Structural Information

Molecular Formula

C₈H₁₅NO₂S₂

SMILES

CS(=O)(=O)CCCCCCN=C=S

InChI

InChI=1S/C8H15NO2S2/c1-13(10,11)7-5-3-2-4-6-9-8-12/h2-7H2,1H3

InChIKey

CLJXLUXFLFBKAS-UHFFFAOYSA-N

Compound name

1-isothiocyanato-6-methylsulfonylhexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 40
Patents: 221.05443 Da
Monoisotopic Mass: 2.4
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]+	222.06171	147.8
[M+Na]+	244.04365	154.8
[M-H]-	220.04715	148.9
[M+NH4]+	239.08825	167.0
[M+K]+	260.01759	150.6
[M+H-H2O]+	204.05169	141.8
[M+HCOO]-	266.05263	161.5
[M+CH3COO]-	280.06828	189.3
[M+Na-2H]-	242.02910	149.3
[M]+	221.05388	152.8
[M]-	221.05498	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe