PubChemLite - Ns00117389 (C18H12Cl2N2O7S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC(=O)/C=C/C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C18H12Cl2N2O7S/c19-9-7-13(20)16-12(17(18(24)25)22-14(16)8-9)5-6-15(23)21-10-1-3-11(4-2-10)29-30(26,27)28/h1-8,22H,(H,21,23)(H,24,25)(H,26,27,28)/b6-5+

InChIKey

HHDJDYHZOXVMIE-AATRIKPKSA-N

Compound name

4,6-dichloro-3-[(E)-3-oxo-3-(4-sulfooxyanilino)prop-1-enyl]-1H-indole-2-carboxylic 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]+	470.98148	197.2
[M+Na]+	492.96342	206.6
[M-H]-	468.96692	201.1
[M+NH4]+	488.00802	206.6
[M+K]+	508.93736	200.1
[M+H-H2O]+	452.97146	193.0
[M+HCOO]-	514.97240	201.7
[M+CH3COO]-	528.98805	222.0
[M+Na-2H]-	490.94887	198.2
[M]+	469.97365	205.7
[M]-	469.97475	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.98148

197.2

[M+Na]+

492.96342

206.6

[M-H]-

468.96692

201.1

[M+NH4]+

488.00802

206.6

[M+K]+

508.93736

200.1

[M+H-H2O]+

452.97146

193.0

[M+HCOO]-

514.97240

201.7

[M+CH3COO]-

528.98805

222.0

[M+Na-2H]-

490.94887

198.2

[M]+

469.97365

205.7

[M]-

469.97475

205.7

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

Ns00117389

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe