Indigotindisulfonic acid (C16H10N2O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1S(=O)(=O)O)C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)O)O

InChI

InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17,19H,(H,21,22,23)(H,24,25,26)

InChIKey

JMEVHYCNAPFOAB-UHFFFAOYSA-N

Compound name

2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid

Related CIDs

2D Structure

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]+	422.995126	194.7
[M+Na]+	444.977068	206.4
[M-H]-	420.980574	197.7
[M+NH4]+	440.021673	205.9
[M+K]+	460.951008	200.9
[M+H-H2O]+	404.985110	192.1
[M+HCOO]-	466.986051	201.5
[M+CH3COO]-	481.001701	210.5
[M+Na-2H]-	442.962516	199.1
[M]+	421.98730142	202.2
[M]-	421.98839858	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.995126

194.7

[M+Na]+

444.977068

206.4

[M-H]-

420.980574

197.7

[M+NH4]+

440.021673

205.9

[M+K]+

460.951008

200.9

[M+H-H2O]+

404.985110

192.1

[M+HCOO]-

466.986051

201.5

[M+CH3COO]-

481.001701

210.5

[M+Na-2H]-

442.962516

199.1

[M]+

421.98730142

202.2

[M]-

421.98839858

202.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Indigotindisulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe