93893-63-1 (C19H23N5O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)NC(=C1C#N)O)N=NC2=C(C=CC(=C2)S(=O)(=O)NCCCOC(C)C)O

InChI

InChI=1S/C19H23N5O6S/c1-11(2)30-8-4-7-21-31(28,29)13-5-6-16(25)15(9-13)23-24-17-12(3)14(10-20)18(26)22-19(17)27/h5-6,9,11,21,25H,4,7-8H2,1-3H3,(H2,22,26,27)

InChIKey

MDVINIAHOVREQE-UHFFFAOYSA-N

Compound name

3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-4-hydroxy-N-(3-propan-2-yloxypropyl)benzenesulfonamide

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]+	450.144176	211.5
[M+Na]+	472.126118	218.4
[M-H]-	448.129624	214.5
[M+NH4]+	467.170723	216.7
[M+K]+	488.100058	215.2
[M+H-H2O]+	432.134160	195.7
[M+HCOO]-	494.135101	224.0
[M+CH3COO]-	508.150751	242.6
[M+Na-2H]-	470.111566	211.0
[M]+	449.13635142	210.8
[M]-	449.13744858	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.144176

211.5

[M+Na]+

472.126118

218.4

[M-H]-

448.129624

214.5

[M+NH4]+

467.170723

216.7

[M+K]+

488.100058

215.2

[M+H-H2O]+

432.134160

195.7

[M+HCOO]-

494.135101

224.0

[M+CH3COO]-

508.150751

242.6

[M+Na-2H]-

470.111566

211.0

[M]+

449.13635142

210.8

[M]-

449.13744858

210.8

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

93893-63-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe