CID 10258

Indoxyl sulfate

Structural Information

Molecular Formula
C8H7NO4S
SMILES
C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O
InChI
InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
InChIKey
BXFFHSIDQOFMLE-UHFFFAOYSA-N
Compound name
1H-indol-3-yl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1225
References

7448
Patents

213.00958 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.01686 140.9
[M+Na]+ 235.99880 152.0
[M-H]- 212.00230 142.7
[M+NH4]+ 231.04340 160.5
[M+K]+ 251.97274 148.3
[M+H-H2O]+ 196.00684 136.2
[M+HCOO]- 258.00778 158.1
[M+CH3COO]- 272.02343 175.0
[M+Na-2H]- 233.98425 147.6
[M]+ 213.00903 144.9
[M]- 213.01013 144.9
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