CID 131752358

2-(methylthio)ethyl glucosinolate

Structural Information

Molecular Formula
C10H19NO9S3
SMILES
CSCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C10H19NO9S3/c1-21-3-2-6(11-20-23(16,17)18)22-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/b11-6+
InChIKey
ZQKUEDRZCDZXIY-IZZDOVSWSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-methylsulfanyl-N-sulfooxypropanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

393.0222 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.02948 181.0
[M+Na]+ 416.01142 182.6
[M+NH4]+ 411.05602 182.8
[M+K]+ 431.98536 179.0
[M-H]- 392.01492 177.3
[M+Na-2H]- 413.99687 176.7
[M]+ 393.02165 180.7
[M]- 393.02275 180.7
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.