PubChemLite - 72152-91-1 (C23H15N6O6S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=CC(=C(C=C2)O)C(=O)O)N=NC3=C4C=C(C=CC4=C(C=C3)[N+]#N)S(=O)(=O)O

InChI

InChI=1S/C23H14N6O6S/c24-25-20-8-9-21(18-12-16(36(33,34)35)6-7-17(18)20)29-27-14-3-1-13(2-4-14)26-28-15-5-10-22(30)19(11-15)23(31)32/h1-12H,(H2-,26,29,30,31,32,33,34,35)/p+1

InChIKey

OHNDZVRWVYWFQR-UHFFFAOYSA-O

Compound name

4-[[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-sulfonaphthalene-1-diazonium

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]+	504.08468	232.5
[M+Na]+	526.06662	239.8
[M-H]-	502.07012	242.3
[M+NH4]+	521.11122	237.3
[M+K]+	542.04056	230.4
[M+H-H2O]+	486.07466	217.1
[M+HCOO]-	548.07560	250.3
[M+CH3COO]-	562.09125	251.8
[M+Na-2H]-	524.05207	239.6
[M]+	503.07685	230.2
[M]-	503.07795	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.08468

232.5

[M+Na]+

526.06662

239.8

[M-H]-

502.07012

242.3

[M+NH4]+

521.11122

237.3

[M+K]+

542.04056

230.4

[M+H-H2O]+

486.07466

217.1

[M+HCOO]-

548.07560

250.3

[M+CH3COO]-

562.09125

251.8

[M+Na-2H]-

524.05207

239.6

[M]+

503.07685

230.2

[M]-

503.07795

230.2

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

72152-91-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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