PubChemLite - Chembl4854120 (C26H20N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC2=NC(=NC=C2/C=C/C(=O)NCC#C)NC3=CC=C(C=C3)C#N)C)C#N

InChI

InChI=1S/C26H20N6O2/c1-4-11-29-23(33)10-7-21-16-30-26(31-22-8-5-19(14-27)6-9-22)32-25(21)34-24-17(2)12-20(15-28)13-18(24)3/h1,5-10,12-13,16H,11H2,2-3H3,(H,29,33)(H,30,31,32)/b10-7+

InChIKey

FWYLARHBGAJREV-JXMROGBWSA-N

Compound name

(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-prop-2-ynylprop-2-enamide

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]+	449.17204	198.3
[M+Na]+	471.15398	204.8
[M-H]-	447.15748	199.8
[M+NH4]+	466.19858	199.6
[M+K]+	487.12792	198.8
[M+H-H2O]+	431.16202	182.6
[M+HCOO]-	493.16296	200.8
[M+CH3COO]-	507.17861	252.6
[M+Na-2H]-	469.13943	193.6
[M]+	448.16421	189.6
[M]-	448.16531	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.17204

198.3

[M+Na]+

471.15398

204.8

[M-H]-

447.15748

199.8

[M+NH4]+

466.19858

199.6

[M+K]+

487.12792

198.8

[M+H-H2O]+

431.16202

182.6

[M+HCOO]-

493.16296

200.8

[M+CH3COO]-

507.17861

252.6

[M+Na-2H]-

469.13943

193.6

[M]+

448.16421

189.6

[M]-

448.16531

189.6

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

Chembl4854120

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe