CID 3080557

Erysolin

Structural Information

Molecular Formula

C₆H₁₁NO₂S₂

SMILES

CS(=O)(=O)CCCCN=C=S

InChI

InChI=1S/C6H11NO2S2/c1-11(8,9)5-3-2-4-7-6-10/h2-5H2,1H3

InChIKey

WNCZPWWLBZOFJL-UHFFFAOYSA-N

Compound name

1-isothiocyanato-4-methylsulfonylbutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 156
Patents: 193.02312 Da
Monoisotopic Mass: 1.7
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]+	194.03040	139.4
[M+Na]+	216.01234	147.2
[M-H]-	192.01584	140.9
[M+NH4]+	211.05694	159.7
[M+K]+	231.98628	143.5
[M+H-H2O]+	176.02038	133.7
[M+HCOO]-	238.02132	153.7
[M+CH3COO]-	252.03697	183.4
[M+Na-2H]-	213.99779	141.7
[M]+	193.02257	143.6
[M]-	193.02367	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe