PubChemLite - Nsc647601 (C22H20N6O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)NNC(=O)C)/C(=N\NC(=O)C2=CC=NC=C2)/C=C/C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H20N6O4S/c1-13-20(33-22(24-13)28-25-14(2)29)17(26-27-21(30)16-7-9-23-10-8-16)5-3-15-4-6-18-19(11-15)32-12-31-18/h3-11H,12H2,1-2H3,(H,24,28)(H,25,29)(H,27,30)/b5-3+,26-17-

InChIKey

INOSELZNEZTTEU-USJWVKJOSA-N

Compound name

N-[(Z)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(1,3-benzodioxol-5-yl)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]+	465.13396	209.5
[M+Na]+	487.11590	214.0
[M-H]-	463.11940	220.7
[M+NH4]+	482.16050	216.5
[M+K]+	503.08984	211.9
[M+H-H2O]+	447.12394	200.7
[M+HCOO]-	509.12488	227.4
[M+CH3COO]-	523.14053	241.0
[M+Na-2H]-	485.10135	210.2
[M]+	464.12613	213.6
[M]-	464.12723	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.13396

209.5

[M+Na]+

487.11590

214.0

[M-H]-

463.11940

220.7

[M+NH4]+

482.16050

216.5

[M+K]+

503.08984

211.9

[M+H-H2O]+

447.12394

200.7

[M+HCOO]-

509.12488

227.4

[M+CH3COO]-

523.14053

241.0

[M+Na-2H]-

485.10135

210.2

[M]+

464.12613

213.6

[M]-

464.12723

213.6

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

Nsc647601

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe