CID 131752371

Butyl glucosinolate

Structural Information

Molecular Formula

C₁₁H₂₁NO₉S₂

SMILES

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

InChI

InChI=1S/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+

InChIKey

SYVVJZLOTVDBCP-KPKJPENVSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 27
Patents: 375.06577 Da
Monoisotopic Mass: -0.4
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]+	376.073046	176.0
[M+Na]+	398.054988	177.9
[M-H]-	374.058494	172.7
[M+NH4]+	393.099593	183.5
[M+K]+	414.028928	175.1
[M+H-H2O]+	358.063030	169.9
[M+HCOO]-	420.063971	178.5
[M+CH3COO]-	434.079621	205.5
[M+Na-2H]-	396.040436	175.7
[M]+	375.06522142	178.4
[M]-	375.06631858	178.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe