CID 10454

Cheirolin

Structural Information

Molecular Formula

C₅H₉NO₂S₂

SMILES

CS(=O)(=O)CCCN=C=S

InChI

InChI=1S/C5H9NO2S2/c1-10(7,8)4-2-3-6-5-9/h2-4H2,1H3

InChIKey

ZSJGCHNCYSHQEU-UHFFFAOYSA-N

Compound name

1-isothiocyanato-3-methylsulfonylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 245
Patents: 179.00748 Da
Monoisotopic Mass: 1.3
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]+	180.01476	135.2
[M+Na]+	201.99670	143.4
[M-H]-	178.00020	136.8
[M+NH4]+	197.04130	156.0
[M+K]+	217.97064	139.9
[M+H-H2O]+	162.00474	129.7
[M+HCOO]-	224.00568	149.7
[M+CH3COO]-	238.02133	180.4
[M+Na-2H]-	199.98215	137.9
[M]+	179.00693	139.0
[M]-	179.00803	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe