CID 4385488

20095-27-6

Structural Information

Molecular Formula

C₁₀H₁₁NO₄S

SMILES

C1=CC=C2C(=C1)C(=CN2)CC(O)S(=O)(=O)O

InChI

InChI=1S/C10H11NO4S/c12-10(16(13,14)15)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10-12H,5H2,(H,13,14,15)

InChIKey

AGASQWULIFZUOK-UHFFFAOYSA-N

Compound name

1-hydroxy-2-(1H-indol-3-yl)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 241.04088 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	242.04816	150.0
[M+Na]+	264.03010	159.4
[M-H]-	240.03360	150.1
[M+NH4]+	259.07470	167.6
[M+K]+	280.00404	154.9
[M+H-H2O]+	224.03814	145.3
[M+HCOO]-	286.03908	164.0
[M+CH3COO]-	300.05473	179.5
[M+Na-2H]-	262.01555	154.3
[M]+	241.04033	152.3
[M]-	241.04143	152.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.