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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.07305 179.8
[M+Na]+ 410.05499 181.6
[M-H]- 386.05849 176.4
[M+NH4]+ 405.09959 186.8
[M+K]+ 426.02893 177.9
[M+H-H2O]+ 370.06303 173.5
[M+HCOO]- 432.06397 182.1
[M+CH3COO]- 446.07962 207.1
[M+Na-2H]- 408.04044 179.1
[M]+ 387.06522 181.7
[M]- 387.06632 181.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.