PubChemLite - Mrtx-1719 (C23H18ClFN6O2)

Structural Information

Molecular Formula

SMILES

CN1C(=C(C=N1)C2=CC3=C(C=C2)C(=O)NN=C3CN)C4=C(C(=CC(=C4F)Cl)OC5CC5)C#N

InChI

InChI=1S/C23H18ClFN6O2/c1-31-22(20-15(8-26)19(33-12-3-4-12)7-17(24)21(20)25)16(10-28-31)11-2-5-13-14(6-11)18(9-27)29-30-23(13)32/h2,5-7,10,12H,3-4,9,27H2,1H3,(H,30,32)

InChIKey

BZKIOORWZAXIBA-UHFFFAOYSA-N

Compound name

2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-2-methylpyrazol-3-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile

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]+	465.12368	208.4
[M+Na]+	487.10562	227.2
[M-H]-	463.10912	213.4
[M+NH4]+	482.15022	210.6
[M+K]+	503.07956	211.7
[M+H-H2O]+	447.11366	193.4
[M+HCOO]-	509.11460	219.7
[M+CH3COO]-	523.13025	215.7
[M+Na-2H]-	485.09107	207.3
[M]+	464.11585	209.9
[M]-	464.11695	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.12368

208.4

[M+Na]+

487.10562

227.2

[M-H]-

463.10912

213.4

[M+NH4]+

482.15022

210.6

[M+K]+

503.07956

211.7

[M+H-H2O]+

447.11366

193.4

[M+HCOO]-

509.11460

219.7

[M+CH3COO]-

523.13025

215.7

[M+Na-2H]-

485.09107

207.3

[M]+

464.11585

209.9

[M]-

464.11695

209.9

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

Mrtx-1719

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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