PubChemLite - Wx013 (C20H21BrN6O7S)

Structural Information

Molecular Formula

SMILES

COCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H21BrN6O7S/c1-30-5-4-26-35(28,29)27-18-17(13-2-3-15-16(8-13)34-12-33-15)19(25-11-24-18)31-6-7-32-20-22-9-14(21)10-23-20/h2-3,8-11,26H,4-7,12H2,1H3,(H,24,25,27)

InChIKey

CJPSPQBOXPPXMN-UHFFFAOYSA-N

Compound name

5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(2-methoxyethylsulfamoyl)pyrimidin-4-amine

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]+	569.04488	203.7
[M+Na]+	591.02682	212.4
[M-H]-	567.03032	213.0
[M+NH4]+	586.07142	206.4
[M+K]+	607.00076	203.8
[M+H-H2O]+	551.03486	200.0
[M+HCOO]-	613.03580	215.0
[M+CH3COO]-	627.05145	243.8
[M+Na-2H]-	589.01227	211.7
[M]+	568.03705	230.8
[M]-	568.03815	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.04488

203.7

[M+Na]+

591.02682

212.4

[M-H]-

567.03032

213.0

[M+NH4]+

586.07142

206.4

[M+K]+

607.00076

203.8

[M+H-H2O]+

551.03486

200.0

[M+HCOO]-

613.03580

215.0

[M+CH3COO]-

627.05145

243.8

[M+Na-2H]-

589.01227

211.7

[M]+

568.03705

230.8

[M]-

568.03815

230.8

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

Wx013

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe