CID 124202109

Indole-3-carboxilic acid-o-sulphate

Structural Information

Molecular Formula
C9H7NO5S
SMILES
C1=CC=C2C(=C1)C(=CN2)C(=O)OS(=O)(=O)O
InChI
InChI=1S/C9H7NO5S/c11-9(15-16(12,13)14)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,12,13,14)
InChIKey
BXPGPYRRSKPDOZ-UHFFFAOYSA-N
Compound name
sulfo 1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.00449 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.01177 147.9
[M+Na]+ 263.99371 158.3
[M-H]- 239.99721 149.7
[M+NH4]+ 259.03831 166.1
[M+K]+ 279.96765 154.9
[M+H-H2O]+ 224.00175 143.1
[M+HCOO]- 286.00269 164.2
[M+CH3COO]- 300.01834 179.6
[M+Na-2H]- 261.97916 153.3
[M]+ 241.00394 152.3
[M]- 241.00504 152.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.