PubChemLite - 252917-06-9 (C22H18Cl2N8)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C=C4)C#N

InChI

InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)

InChIKey

AQGNHMOJWBZFQQ-UHFFFAOYSA-N

Compound name

6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile

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]+	465.11043	211.4
[M+Na]+	487.09237	226.9
[M+NH4]+	482.13697	213.8
[M+K]+	503.06631	216.0
[M-H]-	463.09587	210.0
[M+Na-2H]-	485.07782	217.8
[M]+	464.10260	212.9
[M]-	464.10370	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.11043

211.4

[M+Na]+

487.09237

226.9

[M+NH4]+

482.13697

213.8

[M+K]+

503.06631

216.0

[M-H]-

463.09587

210.0

[M+Na-2H]-

485.07782

217.8

[M]+

464.10260

212.9

[M]-

464.10370

212.9

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

252917-06-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe