PubChemLite - Chembl4859234 (C21H21ClF3N7)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CN=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC(=C4)C(F)(F)F)Cl

InChI

InChI=1S/C21H21ClF3N7/c1-31-7-9-32(10-8-31)16-5-6-18(26-12-16)29-20-27-13-17(22)19(30-20)28-15-4-2-3-14(11-15)21(23,24)25/h2-6,11-13H,7-10H2,1H3,(H2,26,27,28,29,30)

InChIKey

JNAOGJWOQFVLOM-UHFFFAOYSA-N

Compound name

5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

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]+	464.15718	210.3
[M+Na]+	486.13912	217.4
[M-H]-	462.14262	211.7
[M+NH4]+	481.18372	211.4
[M+K]+	502.11306	207.1
[M+H-H2O]+	446.14716	193.3
[M+HCOO]-	508.14810	215.8
[M+CH3COO]-	522.16375	215.0
[M+Na-2H]-	484.12457	212.9
[M]+	463.14935	204.1
[M]-	463.15045	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.15718

210.3

[M+Na]+

486.13912

217.4

[M-H]-

462.14262

211.7

[M+NH4]+

481.18372

211.4

[M+K]+

502.11306

207.1

[M+H-H2O]+

446.14716

193.3

[M+HCOO]-

508.14810

215.8

[M+CH3COO]-

522.16375

215.0

[M+Na-2H]-

484.12457

212.9

[M]+

463.14935

204.1

[M]-

463.15045

204.1

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

Chembl4859234

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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