CID 25202091

Indolylmethyl glucosinolate aglycone

Structural Information

Molecular Formula
C10H10N2O4S2
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=S)NOS(=O)(=O)O
InChI
InChI=1S/C10H10N2O4S2/c13-18(14,15)16-12-10(17)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,17)(H,13,14,15)
InChIKey
IDPCCZAHFVRMNJ-UHFFFAOYSA-N
Compound name
[[2-(1H-indol-3-yl)ethanethioyl]amino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

286.0082 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.01548 159.8
[M+Na]+ 308.99742 168.1
[M+NH4]+ 304.04202 165.7
[M+K]+ 324.97136 162.7
[M-H]- 285.00092 158.7
[M+Na-2H]- 306.98287 162.4
[M]+ 286.00765 161.2
[M]- 286.00875 161.2
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.