PubChemLite - 4472-49-5 (C18H16N4O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=CC2=C1C(=C(C=C2)O)N=NC3=C(C=CC(=C3)S(=O)(=O)N)O

InChI

InChI=1S/C18H16N4O5S/c1-10(23)20-13-4-2-3-11-5-7-16(25)18(17(11)13)22-21-14-9-12(28(19,26)27)6-8-15(14)24/h2-9,24-25H,1H3,(H,20,23)(H2,19,26,27)

InChIKey

NNBUGSPAWSEUQX-UHFFFAOYSA-N

Compound name

N-[7-hydroxy-8-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]naphthalen-1-yl]acetamide

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]+	401.09142	187.8
[M+Na]+	423.07336	194.7
[M-H]-	399.07686	195.1
[M+NH4]+	418.11796	198.4
[M+K]+	439.04730	190.7
[M+H-H2O]+	383.08140	179.0
[M+HCOO]-	445.08234	207.3
[M+CH3COO]-	459.09799	230.0
[M+Na-2H]-	421.05881	193.5
[M]+	400.08359	190.3
[M]-	400.08469	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.09142

187.8

[M+Na]+

423.07336

194.7

[M-H]-

399.07686

195.1

[M+NH4]+

418.11796

198.4

[M+K]+

439.04730

190.7

[M+H-H2O]+

383.08140

179.0

[M+HCOO]-

445.08234

207.3

[M+CH3COO]-

459.09799

230.0

[M+Na-2H]-

421.05881

193.5

[M]+

400.08359

190.3

[M]-

400.08469

190.3

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

4472-49-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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