CID 131752360

3-methylbutyl glucosinolate

Structural Information

Molecular Formula
C12H23NO9S2
SMILES
CC(C)CC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C12H23NO9S2/c1-6(2)3-4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/b13-8+
InChIKey
IGFSKYBVOPSATL-MDWZMJQESA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methyl-N-sulfooxypentanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

389.08142 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.08870 179.9
[M+Na]+ 412.07064 181.0
[M-H]- 388.07414 176.4
[M+NH4]+ 407.11524 186.7
[M+K]+ 428.04458 178.7
[M+H-H2O]+ 372.07868 173.7
[M+HCOO]- 434.07962 181.0
[M+CH3COO]- 448.09527 209.4
[M+Na-2H]- 410.05609 178.4
[M]+ 389.08087 182.0
[M]- 389.08197 182.0
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