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

6
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 177.5
[M+Na]+ 416.01142 178.4
[M-H]- 392.01492 172.8
[M+NH4]+ 411.05602 183.7
[M+K]+ 431.98536 173.2
[M+H-H2O]+ 376.01946 171.2
[M+HCOO]- 438.02040 174.5
[M+CH3COO]- 452.03605 207.5
[M+Na-2H]- 413.99687 178.1
[M]+ 393.02165 178.3
[M]- 393.02275 178.3
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

patents stripe