CID 5350

Sulforaphane

Structural Information

Molecular Formula

C₆H₁₁NOS₂

SMILES

CS(=O)CCCCN=C=S

InChI

InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3

InChIKey

SUVMJBTUFCVSAD-UHFFFAOYSA-N

Compound name

1-isothiocyanato-4-methylsulfinylbutane

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 2397
References: 12407
Patents: 177.02821 Da
Monoisotopic Mass: 1.4
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]+	178.03549	138.6
[M+Na]+	200.01743	147.1
[M+NH4]+	195.06203	146.7
[M+K]+	215.99137	137.6
[M-H]-	176.02093	138.9
[M+Na-2H]-	198.00288	140.6
[M]+	177.02766	140.5
[M]-	177.02876	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe