PubChemLite - 1h-indole-5,7-disulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2h-indol-2-ylidene)-2,3-dihydro-3-oxo- (C16H10N2O11S3)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1S(=O)(=O)O)C(=O)C(=N2)C3=C(C4=C(N3)C(=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C16H10N2O11S3/c19-15-8-3-6(30(21,22)23)1-2-10(8)17-13(15)14-16(20)9-4-7(31(24,25)26)5-11(12(9)18-14)32(27,28)29/h1-5,18,20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)

InChIKey

NFYQSNJGHMJTRQ-UHFFFAOYSA-N

Compound name

3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-1H-indole-5,7-disulfonic 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]+	502.95195	211.5
[M+Na]+	524.93389	220.2
[M-H]-	500.93739	211.5
[M+NH4]+	519.97849	217.7
[M+K]+	540.90783	215.2
[M+H-H2O]+	484.94193	210.4
[M+HCOO]-	546.94287	210.8
[M+CH3COO]-	560.95852	221.4
[M+Na-2H]-	522.91934	219.9
[M]+	501.94412	218.9
[M]-	501.94522	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.95195

211.5

[M+Na]+

524.93389

220.2

[M-H]-

500.93739

211.5

[M+NH4]+

519.97849

217.7

[M+K]+

540.90783

215.2

[M+H-H2O]+

484.94193

210.4

[M+HCOO]-

546.94287

210.8

[M+CH3COO]-

560.95852

221.4

[M+Na-2H]-

522.91934

219.9

[M]+

501.94412

218.9

[M]-

501.94522

218.9

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

1h-indole-5,7-disulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2h-indol-2-ylidene)-2,3-dihydro-3-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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