PubChemLite - Schembl1181825 (C26H21Cl2N5O)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(CNC2=NC(=NC(=C2)CC3=C(C=CC=C3Cl)Cl)NC4=CC=C(C=C4)C#N)O

InChI

InChI=1S/C26H21Cl2N5O/c27-22-7-4-8-23(28)21(22)13-20-14-25(30-16-24(34)18-5-2-1-3-6-18)33-26(32-20)31-19-11-9-17(15-29)10-12-19/h1-12,14,24,34H,13,16H2,(H2,30,31,32,33)

InChIKey

KILCEDZMLBYTRS-UHFFFAOYSA-N

Compound name

4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-hydroxy-2-phenylethyl)amino]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]+	490.11958	218.7
[M+Na]+	512.10152	227.6
[M-H]-	488.10502	222.7
[M+NH4]+	507.14612	221.7
[M+K]+	528.07546	215.9
[M+H-H2O]+	472.10956	200.8
[M+HCOO]-	534.11050	225.5
[M+CH3COO]-	548.12615	223.1
[M+Na-2H]-	510.08697	218.9
[M]+	489.11175	215.1
[M]-	489.11285	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.11958

218.7

[M+Na]+

512.10152

227.6

[M-H]-

488.10502

222.7

[M+NH4]+

507.14612

221.7

[M+K]+

528.07546

215.9

[M+H-H2O]+

472.10956

200.8

[M+HCOO]-

534.11050

225.5

[M+CH3COO]-

548.12615

223.1

[M+Na-2H]-

510.08697

218.9

[M]+

489.11175

215.1

[M]-

489.11285

215.1

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

Schembl1181825

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe