PubChemLite - Schembl1182490 (C21H19Cl2N5O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)Cl)CC2=CC(=NC(=N2)NC3=CC=C(C=C3)C#N)NCC(CO)O)Cl

InChI

InChI=1S/C21H19Cl2N5O2/c22-18-2-1-3-19(23)17(18)8-15-9-20(25-11-16(30)12-29)28-21(27-15)26-14-6-4-13(10-24)5-7-14/h1-7,9,16,29-30H,8,11-12H2,(H2,25,26,27,28)

InChIKey

XWFCWDNKPFSFRQ-UHFFFAOYSA-N

Compound name

4-[[4-[(2,6-dichlorophenyl)methyl]-6-(2,3-dihydroxypropylamino)pyrimidin-2-yl]amino]benzonitrile

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]+	444.09886	203.3
[M+Na]+	466.08080	212.2
[M-H]-	442.08430	204.8
[M+NH4]+	461.12540	208.1
[M+K]+	482.05474	202.9
[M+H-H2O]+	426.08884	187.5
[M+HCOO]-	488.08978	209.8
[M+CH3COO]-	502.10543	208.6
[M+Na-2H]-	464.06625	203.7
[M]+	443.09103	200.1
[M]-	443.09213	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.09886

203.3

[M+Na]+

466.08080

212.2

[M-H]-

442.08430

204.8

[M+NH4]+

461.12540

208.1

[M+K]+

482.05474

202.9

[M+H-H2O]+

426.08884

187.5

[M+HCOO]-

488.08978

209.8

[M+CH3COO]-

502.10543

208.6

[M+Na-2H]-

464.06625

203.7

[M]+

443.09103

200.1

[M]-

443.09213

200.1

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

Schembl1182490

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe