PubChemLite - 2,7-naphthalenedisulfonic acid, 3-hydroxy-4-((2-hydroxy-4-sulfo-1-naphthalenyl)azo)- (C20H14N2O11S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC(=C2N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O

InChI

InChI=1S/C20H14N2O11S3/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33)

InChIKey

QTZMAXMJTAFVLL-UHFFFAOYSA-N

Compound name

3-hydroxy-4-[(2-hydroxy-4-sulfonaphthalen-1-yl)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]+	554.98323	215.9
[M+Na]+	576.96517	220.9
[M-H]-	552.96867	217.4
[M+NH4]+	572.00977	218.4
[M+K]+	592.93911	215.9
[M+H-H2O]+	536.97321	208.5
[M+HCOO]-	598.97415	218.2
[M+CH3COO]-	612.98980	241.4
[M+Na-2H]-	574.95062	230.9
[M]+	553.97540	222.3
[M]-	553.97650	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.98323

215.9

[M+Na]+

576.96517

220.9

[M-H]-

552.96867

217.4

[M+NH4]+

572.00977

218.4

[M+K]+

592.93911

215.9

[M+H-H2O]+

536.97321

208.5

[M+HCOO]-

598.97415

218.2

[M+CH3COO]-

612.98980

241.4

[M+Na-2H]-

574.95062

230.9

[M]+

553.97540

222.3

[M]-

553.97650

222.3

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

2,7-naphthalenedisulfonic acid, 3-hydroxy-4-((2-hydroxy-4-sulfo-1-naphthalenyl)azo)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe