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

1
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

patents stripe