CID 2191

Ancorinolate c

Structural Information

Molecular Formula

C₈H₆ClNO₅S

SMILES

C1=CN(C2=CC(=C(C(=C21)Cl)O)O)S(=O)(=O)O

InChI

InChI=1S/C8H6ClNO5S/c9-7-4-1-2-10(16(13,14)15)5(4)3-6(11)8(7)12/h1-3,11-12H,(H,13,14,15)

InChIKey

QNYOMDNEXUQZEF-UHFFFAOYSA-N

Compound name

4-chloro-5,6-dihydroxyindole-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 262.9655 Da
Monoisotopic Mass: 1.1
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]+	263.97278	148.6
[M+Na]+	285.95472	162.0
[M-H]-	261.95822	150.2
[M+NH4]+	280.99932	167.1
[M+K]+	301.92866	156.6
[M+H-H2O]+	245.96276	145.7
[M+HCOO]-	307.96370	159.9
[M+CH3COO]-	321.97935	182.5
[M+Na-2H]-	283.94017	153.0
[M]+	262.96495	155.3
[M]-	262.96605	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe