PubChemLite - 2,4-diamino-5-[3-(4-aminophenyl)sulfonaminoethoxy-4-bromo-5-methoxybenzyl]pyrimidine (C20H23BrN6O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OCCNS(=O)(=O)C3=CC=C(C=C3)N)Br

InChI

InChI=1S/C20H23BrN6O4S/c1-30-16-9-12(8-13-11-25-20(24)27-19(13)23)10-17(18(16)21)31-7-6-26-32(28,29)15-4-2-14(22)3-5-15/h2-5,9-11,26H,6-8,22H2,1H3,(H4,23,24,25,27)

InChIKey

TVOQNPUUTHTJQK-UHFFFAOYSA-N

Compound name

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

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]+	523.07578	198.8
[M+Na]+	545.05772	207.3
[M-H]-	521.06122	206.7
[M+NH4]+	540.10232	204.6
[M+K]+	561.03166	192.8
[M+H-H2O]+	505.06576	193.0
[M+HCOO]-	567.06670	213.6
[M+CH3COO]-	581.08235	245.1
[M+Na-2H]-	543.04317	202.9
[M]+	522.06795	218.3
[M]-	522.06905	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.07578

198.8

[M+Na]+

545.05772

207.3

[M-H]-

521.06122

206.7

[M+NH4]+

540.10232

204.6

[M+K]+

561.03166

192.8

[M+H-H2O]+

505.06576

193.0

[M+HCOO]-

567.06670

213.6

[M+CH3COO]-

581.08235

245.1

[M+Na-2H]-

543.04317

202.9

[M]+

522.06795

218.3

[M]-

522.06905

218.3

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-(4-aminophenyl)sulfonaminoethoxy-4-bromo-5-methoxybenzyl]pyrimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe