PubChemLite - Dcz3301 (C20H16ClF3N6O2)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=NC=CC(=C1)OC2=CN=C(C=C2)N=C(N)NC3=CC(=C(C=C3)Cl)C(F)(F)F

InChI

InChI=1S/C20H16ClF3N6O2/c1-26-18(31)16-9-12(6-7-27-16)32-13-3-5-17(28-10-13)30-19(25)29-11-2-4-15(21)14(8-11)20(22,23)24/h2-10H,1H3,(H,26,31)(H3,25,28,29,30)

InChIKey

XYKDTMNNPVVZPL-UHFFFAOYSA-N

Compound name

4-[6-[[amino-[4-chloro-3-(trifluoromethyl)anilino]methylidene]amino]pyridin-3-yl]oxy-N-methylpyridine-2-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]+	465.10481	205.0
[M+Na]+	487.08675	212.1
[M-H]-	463.09025	209.5
[M+NH4]+	482.13135	210.5
[M+K]+	503.06069	205.5
[M+H-H2O]+	447.09479	191.4
[M+HCOO]-	509.09573	220.4
[M+CH3COO]-	523.11138	241.8
[M+Na-2H]-	485.07220	208.1
[M]+	464.09698	203.3
[M]-	464.09808	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.10481

205.0

[M+Na]+

487.08675

212.1

[M-H]-

463.09025

209.5

[M+NH4]+

482.13135

210.5

[M+K]+

503.06069

205.5

[M+H-H2O]+

447.09479

191.4

[M+HCOO]-

509.09573

220.4

[M+CH3COO]-

523.11138

241.8

[M+Na-2H]-

485.07220

208.1

[M]+

464.09698

203.3

[M]-

464.09808

203.3

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

Dcz3301

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe