CID 78160

Erucin

Structural Information

Molecular Formula

C₆H₁₁NS₂

SMILES

CSCCCCN=C=S

InChI

InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3

InChIKey

IHQDGXUYTSZGOG-UHFFFAOYSA-N

Compound name

1-isothiocyanato-4-methylsulfanylbutane

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 74
References: 565
Patents: 161.0333 Da
Monoisotopic Mass: 3.0
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]+	162.040576	130.6
[M+Na]+	184.022518	138.0
[M-H]-	160.026024	132.1
[M+NH4]+	179.067123	152.4
[M+K]+	199.996458	134.6
[M+H-H2O]+	144.030560	124.9
[M+HCOO]-	206.031501	145.5
[M+CH3COO]-	220.047151	181.1
[M+Na-2H]-	182.007966	132.2
[M]+	161.03275142	134.0
[M]-	161.03384858	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe