CID 131751969

1-pentenyl glucosinolate

Structural Information

Molecular Formula

C₁₂H₂₁NO₉S₂

SMILES

CCC/C=C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O

InChI

InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h4-5,7,9-12,14-17H,2-3,6H2,1H3,(H,18,19,20)/b5-4+,13-8+

InChIKey

HCVFEFUQVMWIGR-VDXACTLNSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1E)-N-sulfooxyhex-2-enimidothioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 387.06577 Da
Monoisotopic Mass: 0.0
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]+	388.073046	179.8
[M+Na]+	410.054988	181.6
[M-H]-	386.058494	176.4
[M+NH4]+	405.099593	186.8
[M+K]+	426.028928	177.9
[M+H-H2O]+	370.063030	173.5
[M+HCOO]-	432.063971	182.1
[M+CH3COO]-	446.079621	207.1
[M+Na-2H]-	408.040436	179.1
[M]+	387.06522142	181.7
[M]-	387.06631858	181.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.