PubChemLite - 2,4-diamino-5-[3-methoxy-4-bromo-5-(4-methylaminobenzamidoethoxy)benzyl]pyrimidine (C22H25BrN6O3)

Structural Information

Molecular Formula

SMILES

CNC1=CC=C(C=C1)C(=O)NCCOC2=CC(=CC(=C2Br)OC)CC3=CN=C(N=C3N)N

InChI

InChI=1S/C22H25BrN6O3/c1-26-16-5-3-14(4-6-16)21(30)27-7-8-32-18-11-13(10-17(31-2)19(18)23)9-15-12-28-22(25)29-20(15)24/h3-6,10-12,26H,7-9H2,1-2H3,(H,27,30)(H4,24,25,28,29)

InChIKey

GYNDVWZMUYPGAU-UHFFFAOYSA-N

Compound name

N-[2-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenoxy]ethyl]-4-(methylamino)benzamide

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]+	501.12444	207.3
[M+Na]+	523.10638	214.3
[M-H]-	499.10988	215.6
[M+NH4]+	518.15098	213.6
[M+K]+	539.08032	201.1
[M+H-H2O]+	483.11442	200.1
[M+HCOO]-	545.11536	226.8
[M+CH3COO]-	559.13101	245.9
[M+Na-2H]-	521.09183	209.4
[M]+	500.11661	225.7
[M]-	500.11771	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.12444

207.3

[M+Na]+

523.10638

214.3

[M-H]-

499.10988

215.6

[M+NH4]+

518.15098

213.6

[M+K]+

539.08032

201.1

[M+H-H2O]+

483.11442

200.1

[M+HCOO]-

545.11536

226.8

[M+CH3COO]-

559.13101

245.9

[M+Na-2H]-

521.09183

209.4

[M]+

500.11661

225.7

[M]-

500.11771

225.7

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

2,4-diamino-5-[3-methoxy-4-bromo-5-(4-methylaminobenzamidoethoxy)benzyl]pyrimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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