CID 12904055

1h-indole-3-sulfonic acid

Structural Information

Molecular Formula
C8H7NO3S
SMILES
C1=CC=C2C(=C1)C(=CN2)S(=O)(=O)O
InChI
InChI=1S/C8H7NO3S/c10-13(11,12)8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
InChIKey
MBGDTSHOGKMEKH-UHFFFAOYSA-N
Compound name
1H-indole-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

388
Patents

197.01466 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.021936 137.8
[M+Na]+ 220.003878 149.2
[M-H]- 196.007384 139.7
[M+NH4]+ 215.048483 158.2
[M+K]+ 235.977818 144.9
[M+H-H2O]+ 180.011920 133.3
[M+HCOO]- 242.012861 154.9
[M+CH3COO]- 256.028511 172.8
[M+Na-2H]- 217.989326 144.3
[M]+ 197.01411142 140.5
[M]- 197.01520858 140.5
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