PubChemLite - Bx-912 (C20H23BrN8O)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCC4=CN=CN4)Br

InChI

InChI=1S/C20H23BrN8O/c21-17-12-24-19(28-18(17)23-7-6-16-11-22-13-25-16)26-14-4-3-5-15(10-14)27-20(30)29-8-1-2-9-29/h3-5,10-13H,1-2,6-9H2,(H,22,25)(H,27,30)(H2,23,24,26,28)

InChIKey

DMMILYKXNCVKOJ-UHFFFAOYSA-N

Compound name

N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

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]+	471.12511	191.6
[M+Na]+	493.10705	197.5
[M-H]-	469.11055	199.6
[M+NH4]+	488.15165	198.5
[M+K]+	509.08099	184.0
[M+H-H2O]+	453.11509	185.8
[M+HCOO]-	515.11603	207.9
[M+CH3COO]-	529.13168	200.0
[M+Na-2H]-	491.09250	194.4
[M]+	470.11728	205.3
[M]-	470.11838	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.12511

191.6

[M+Na]+

493.10705

197.5

[M-H]-

469.11055

199.6

[M+NH4]+

488.15165

198.5

[M+K]+

509.08099

184.0

[M+H-H2O]+

453.11509

185.8

[M+HCOO]-

515.11603

207.9

[M+CH3COO]-

529.13168

200.0

[M+Na-2H]-

491.09250

194.4

[M]+

470.11728

205.3

[M]-

470.11838

205.3

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

Bx-912

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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