CID 131752367

Isobutyl glucosinolate

Structural Information

Molecular Formula
C11H21NO9S2
SMILES
CC(C)C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-7+
InChIKey
SKLKAEFXBVWMJP-KPKJPENVSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-methyl-N-sulfooxybutanimidothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

4
Patents

375.06577 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.07305 175.9
[M+Na]+ 398.05499 177.5
[M-H]- 374.05849 172.6
[M+NH4]+ 393.09959 183.3
[M+K]+ 414.02893 175.3
[M+H-H2O]+ 358.06303 169.9
[M+HCOO]- 420.06397 177.3
[M+CH3COO]- 434.07962 206.5
[M+Na-2H]- 396.04044 174.7
[M]+ 375.06522 177.7
[M]- 375.06632 177.7
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.