PubChemLite - Schembl5002355 (C20H18Cl2N6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H18Cl2N6O2/c21-16-2-1-3-17(22)15(16)8-18-26-19(24-10-14(30)11-29)28-20(27-18)25-13-6-4-12(9-23)5-7-13/h1-7,14,29-30H,8,10-11H2,(H2,24,25,26,27,28)

InChIKey

UVKCENLOOMJDAD-UHFFFAOYSA-N

Compound name

4-[[4-[(2,6-dichlorophenyl)methyl]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-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]+	445.09410	200.3
[M+Na]+	467.07604	209.0
[M-H]-	443.07954	200.4
[M+NH4]+	462.12064	203.6
[M+K]+	483.04998	200.1
[M+H-H2O]+	427.08408	183.5
[M+HCOO]-	489.08502	205.7
[M+CH3COO]-	503.10067	205.2
[M+Na-2H]-	465.06149	201.4
[M]+	444.08627	196.9
[M]-	444.08737	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.09410

200.3

[M+Na]+

467.07604

209.0

[M-H]-

443.07954

200.4

[M+NH4]+

462.12064

203.6

[M+K]+

483.04998

200.1

[M+H-H2O]+

427.08408

183.5

[M+HCOO]-

489.08502

205.7

[M+CH3COO]-

503.10067

205.2

[M+Na-2H]-

465.06149

201.4

[M]+

444.08627

196.9

[M]-

444.08737

196.9

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

Schembl5002355

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe