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
2
Annotation Hits

0
References

0
Patents

375.06577 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.07305 176.0
[M+Na]+ 398.05499 177.9
[M-H]- 374.05849 172.7
[M+NH4]+ 393.09959 183.5
[M+K]+ 414.02893 175.1
[M+H-H2O]+ 358.06303 169.9
[M+HCOO]- 420.06397 178.5
[M+CH3COO]- 434.07962 205.5
[M+Na-2H]- 396.04044 175.7
[M]+ 375.06522 178.4
[M]- 375.06632 178.4
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.