PubChemLite - Nsc647610 (C21H20N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)NNC(=O)C)/C(=N\NC(=O)C2=CC=NC=C2)/C=C/C3=CC=CC=C3O

InChI

InChI=1S/C21H20N6O3S/c1-13-19(31-21(23-13)27-24-14(2)28)17(8-7-15-5-3-4-6-18(15)29)25-26-20(30)16-9-11-22-12-10-16/h3-12,29H,1-2H3,(H,23,27)(H,24,28)(H,26,30)/b8-7+,25-17-

InChIKey

HVRQPULLOZMIFZ-SIOYSBSZSA-N

Compound name

N-[(Z)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]pyridine-4-carboxamide

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]+	437.13905	201.5
[M+Na]+	459.12099	205.4
[M-H]-	435.12449	209.0
[M+NH4]+	454.16559	208.7
[M+K]+	475.09493	199.8
[M+H-H2O]+	419.12903	190.9
[M+HCOO]-	481.12997	220.3
[M+CH3COO]-	495.14562	235.0
[M+Na-2H]-	457.10644	201.9
[M]+	436.13122	202.2
[M]-	436.13232	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.13905

201.5

[M+Na]+

459.12099

205.4

[M-H]-

435.12449

209.0

[M+NH4]+

454.16559

208.7

[M+K]+

475.09493

199.8

[M+H-H2O]+

419.12903

190.9

[M+HCOO]-

481.12997

220.3

[M+CH3COO]-

495.14562

235.0

[M+Na-2H]-

457.10644

201.9

[M]+

436.13122

202.2

[M]-

436.13232

202.2

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

Nsc647610

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe