PubChemLite - Dtxsid401015074 (C20H16N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O

InChI

InChI=1S/C20H16N4O5S/c1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29/h2-11,23,25H,1H3,(H,27,28,29)

InChIKey

XZXCWRSZJMLMQQ-UHFFFAOYSA-N

Compound name

3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)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]+	425.09142	197.8
[M+Na]+	447.07336	208.8
[M-H]-	423.07686	206.7
[M+NH4]+	442.11796	207.2
[M+K]+	463.04730	202.3
[M+H-H2O]+	407.08140	189.1
[M+HCOO]-	469.08234	216.1
[M+CH3COO]-	483.09799	225.5
[M+Na-2H]-	445.05881	202.7
[M]+	424.08359	203.5
[M]-	424.08469	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.09142

197.8

[M+Na]+

447.07336

208.8

[M-H]-

423.07686

206.7

[M+NH4]+

442.11796

207.2

[M+K]+

463.04730

202.3

[M+H-H2O]+

407.08140

189.1

[M+HCOO]-

469.08234

216.1

[M+CH3COO]-

483.09799

225.5

[M+Na-2H]-

445.05881

202.7

[M]+

424.08359

203.5

[M]-

424.08469

203.5

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

Dtxsid401015074

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe