PubChemLite - Nsc667732 (C21H24N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N=NC2=C(N(C(=S)C(=C2C)C#N)C3C(C(C(C(O3)CO)O)O)O)C

InChI

InChI=1S/C21H24N4O5S/c1-10-4-6-13(7-5-10)23-24-16-11(2)14(8-22)21(31)25(12(16)3)20-19(29)18(28)17(27)15(9-26)30-20/h4-7,15,17-20,26-29H,9H2,1-3H3

InChIKey

JYJLAZOWRAUFBK-UHFFFAOYSA-N

Compound name

4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile

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]+	445.15401	211.2
[M+Na]+	467.13595	220.4
[M-H]-	443.13945	216.7
[M+NH4]+	462.18055	216.2
[M+K]+	483.10989	215.6
[M+H-H2O]+	427.14399	195.9
[M+HCOO]-	489.14493	219.8
[M+CH3COO]-	503.16058	242.0
[M+Na-2H]-	465.12140	207.1
[M]+	444.14618	207.9
[M]-	444.14728	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.15401

211.2

[M+Na]+

467.13595

220.4

[M-H]-

443.13945

216.7

[M+NH4]+

462.18055

216.2

[M+K]+

483.10989

215.6

[M+H-H2O]+

427.14399

195.9

[M+HCOO]-

489.14493

219.8

[M+CH3COO]-

503.16058

242.0

[M+Na-2H]-

465.12140

207.1

[M]+

444.14618

207.9

[M]-

444.14728

207.9

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

Nsc667732

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe