PubChemLite - 4-pyridinecarboxamide, n-[2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxoethyl]-n-[(4-chloro-3-iodophenyl)methyl]- (C24H19ClIN5O2S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CSC(=N2)N)NC(=O)CN(CC3=CC(=C(C=C3)Cl)I)C(=O)C4=CC=NC=C4

InChI

InChI=1S/C24H19ClIN5O2S/c25-19-6-1-15(11-20(19)26)12-31(23(33)17-7-9-28-10-8-17)13-22(32)29-18-4-2-16(3-5-18)21-14-34-24(27)30-21/h1-11,14H,12-13H2,(H2,27,30)(H,29,32)

InChIKey

ZZSBVOKVHMCITN-UHFFFAOYSA-N

Compound name

N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(4-chloro-3-iodophenyl)methyl]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]+	604.00655	226.6
[M+Na]+	625.98849	225.6
[M-H]-	601.99199	230.1
[M+NH4]+	621.03309	228.5
[M+K]+	641.96243	224.4
[M+H-H2O]+	585.99653	212.2
[M+HCOO]-	647.99747	235.3
[M+CH3COO]-	662.01312	229.5
[M+Na-2H]-	623.97394	213.6
[M]+	602.99872	227.3
[M]-	602.99982	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.00655

226.6

[M+Na]+

625.98849

225.6

[M-H]-

601.99199

230.1

[M+NH4]+

621.03309

228.5

[M+K]+

641.96243

224.4

[M+H-H2O]+

585.99653

212.2

[M+HCOO]-

647.99747

235.3

[M+CH3COO]-

662.01312

229.5

[M+Na-2H]-

623.97394

213.6

[M]+

602.99872

227.3

[M]-

602.99982

227.3

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

4-pyridinecarboxamide, n-[2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxoethyl]-n-[(4-chloro-3-iodophenyl)methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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