PubChemLite - Einecs 253-621-6 (C22H16N4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)O

InChI

InChI=1S/C22H16N4O4S/c27-21-14-5-15-3-1-2-4-20(15)22(21)26-25-17-8-6-16(7-9-17)23-24-18-10-12-19(13-11-18)31(28,29)30/h1-14,27H,(H,28,29,30)

InChIKey

LEYJJTBJCFGAQN-UHFFFAOYSA-N

Compound name

4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonic 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]+	433.09651	197.5
[M+Na]+	455.07845	204.9
[M-H]-	431.08195	210.5
[M+NH4]+	450.12305	207.8
[M+K]+	471.05239	200.1
[M+H-H2O]+	415.08649	186.4
[M+HCOO]-	477.08743	221.5
[M+CH3COO]-	491.10308	237.8
[M+Na-2H]-	453.06390	206.9
[M]+	432.08868	201.9
[M]-	432.08978	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.09651

197.5

[M+Na]+

455.07845

204.9

[M-H]-

431.08195

210.5

[M+NH4]+

450.12305

207.8

[M+K]+

471.05239

200.1

[M+H-H2O]+

415.08649

186.4

[M+HCOO]-

477.08743

221.5

[M+CH3COO]-

491.10308

237.8

[M+Na-2H]-

453.06390

206.9

[M]+

432.08868

201.9

[M]-

432.08978

201.9

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

Einecs 253-621-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe