PubChemLite - 28566-83-8 (C16H13N3O11S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1S(=O)(=O)O)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N)O)O

InChI

InChI=1S/C16H13N3O11S3/c17-10-5-9(32(25,26)27)3-7-4-13(33(28,29)30)15(16(21)14(7)10)19-18-11-6-8(31(22,23)24)1-2-12(11)20/h1-6,20-21H,17H2,(H,22,23,24)(H,25,26,27)(H,28,29,30)

InChIKey

HAIMEEBRQYGMSM-UHFFFAOYSA-N

Compound name

5-amino-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-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]+	519.97848	206.2
[M+Na]+	541.96042	209.7
[M-H]-	517.96392	206.0
[M+NH4]+	537.00502	208.4
[M+K]+	557.93436	204.0
[M+H-H2O]+	501.96846	198.5
[M+HCOO]-	563.96940	208.5
[M+CH3COO]-	577.98505	237.6
[M+Na-2H]-	539.94587	218.1
[M]+	518.97065	209.0
[M]-	518.97175	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.97848

206.2

[M+Na]+

541.96042

209.7

[M-H]-

517.96392

206.0

[M+NH4]+

537.00502

208.4

[M+K]+

557.93436

204.0

[M+H-H2O]+

501.96846

198.5

[M+HCOO]-

563.96940

208.5

[M+CH3COO]-

577.98505

237.6

[M+Na-2H]-

539.94587

218.1

[M]+

518.97065

209.0

[M]-

518.97175

209.0

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

28566-83-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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