PubChemLite - 1-naphthalenesulfonic acid, 5-((2,4-diamino-5-((2-hydroxy-5-nitrophenyl)azo)phenyl)azo)- (C22H17N7O6S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)N=NC3=CC(=C(C=C3N)N)N=NC4=C(C=CC(=C4)[N+](=O)[O-])O

InChI

InChI=1S/C22H17N7O6S/c23-15-10-16(24)19(27-28-20-9-12(29(31)32)7-8-21(20)30)11-18(15)26-25-17-5-1-4-14-13(17)3-2-6-22(14)36(33,34)35/h1-11,30H,23-24H2,(H,33,34,35)

InChIKey

VMKWPUCCYMSOEA-UHFFFAOYSA-N

Compound name

5-[[2,4-diamino-5-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-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]+	508.10338	206.5
[M+Na]+	530.08532	210.2
[M-H]-	506.08882	218.0
[M+NH4]+	525.12992	211.2
[M+K]+	546.05926	202.6
[M+H-H2O]+	490.09336	198.6
[M+HCOO]-	552.09430	230.5
[M+CH3COO]-	566.10995	251.9
[M+Na-2H]-	528.07077	217.6
[M]+	507.09555	206.4
[M]-	507.09665	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.10338

206.5

[M+Na]+

530.08532

210.2

[M-H]-

506.08882

218.0

[M+NH4]+

525.12992

211.2

[M+K]+

546.05926

202.6

[M+H-H2O]+

490.09336

198.6

[M+HCOO]-

552.09430

230.5

[M+CH3COO]-

566.10995

251.9

[M+Na-2H]-

528.07077

217.6

[M]+

507.09555

206.4

[M]-

507.09665

206.4

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

1-naphthalenesulfonic acid, 5-((2,4-diamino-5-((2-hydroxy-5-nitrophenyl)azo)phenyl)azo)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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