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

8
Annotation Hits: 2418
References: 12739
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	134.8
[M+Na]+	200.01743	141.9
[M-H]-	176.02093	136.2
[M+NH4]+	195.06203	155.7
[M+K]+	215.99137	138.6
[M+H-H2O]+	160.02547	128.9
[M+HCOO]-	222.02641	148.9
[M+CH3COO]-	236.04206	182.9
[M+Na-2H]-	198.00288	135.3
[M]+	177.02766	138.2
[M]-	177.02876	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe