CID 44237122

4-methoxy-3-indolylmethyl glucosinolate aglycone

Structural Information

Molecular Formula
C11H12N2O5S2
SMILES
COC1=CC=CC2=C1C(=CN2)CC(=S)NOS(=O)(=O)O
InChI
InChI=1S/C11H12N2O5S2/c1-17-9-4-2-3-8-11(9)7(6-12-8)5-10(19)13-18-20(14,15)16/h2-4,6,12H,5H2,1H3,(H,13,19)(H,14,15,16)
InChIKey
ZOTUJOONTCAPII-UHFFFAOYSA-N
Compound name
[[2-(4-methoxy-1H-indol-3-yl)ethanethioyl]amino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

316.01877 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.02605 166.6
[M+Na]+ 339.00799 175.4
[M-H]- 315.01149 167.4
[M+NH4]+ 334.05259 181.6
[M+K]+ 354.98193 170.1
[M+H-H2O]+ 299.01603 161.3
[M+HCOO]- 361.01697 177.4
[M+CH3COO]- 375.03262 196.6
[M+Na-2H]- 336.99344 170.0
[M]+ 316.01822 172.0
[M]- 316.01932 172.0
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

No patent data available for this compound.