Crizotinib (C21H22Cl2FN5O)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N

InChI

InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1

InChIKey

KTEIFNKAUNYNJU-GFCCVEGCSA-N

Compound name

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

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]+	450.125806	203.6
[M+Na]+	472.107748	211.1
[M-H]-	448.111254	207.1
[M+NH4]+	467.152353	208.7
[M+K]+	488.081688	201.8
[M+H-H2O]+	432.115790	190.6
[M+HCOO]-	494.116731	206.4
[M+CH3COO]-	508.132381	209.6
[M+Na-2H]-	470.093196	198.9
[M]+	449.11798142	201.0
[M]-	449.11907858	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.125806

203.6

[M+Na]+

472.107748

211.1

[M-H]-

448.111254

207.1

[M+NH4]+

467.152353

208.7

[M+K]+

488.081688

201.8

[M+H-H2O]+

432.115790

190.6

[M+HCOO]-

494.116731

206.4

[M+CH3COO]-

508.132381

209.6

[M+Na-2H]-

470.093196

198.9

[M]+

449.11798142

201.0

[M]-

449.11907858

201.0

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

Crizotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe