PubChemLite - Schembl14369692 (C21H14Cl2N6O3)

Structural Information

Molecular Formula

SMILES

C1C(=O)N(C(=O)CO1)C2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)CC4=C(C=CC=C4Cl)Cl

InChI

InChI=1S/C21H14Cl2N6O3/c22-15-2-1-3-16(23)14(15)8-17-26-20(25-13-6-4-12(9-24)5-7-13)28-21(27-17)29-18(30)10-32-11-19(29)31/h1-7H,8,10-11H2,(H,25,26,27,28)

InChIKey

PFXQGBPPHJYYRD-UHFFFAOYSA-N

Compound name

4-[[4-[(2,6-dichlorophenyl)methyl]-6-(3,5-dioxomorpholin-4-yl)-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]+	469.05773	206.4
[M+Na]+	491.03967	217.0
[M-H]-	467.04317	209.7
[M+NH4]+	486.08427	207.1
[M+K]+	507.01361	208.3
[M+H-H2O]+	451.04771	186.4
[M+HCOO]-	513.04865	209.0
[M+CH3COO]-	527.06430	211.3
[M+Na-2H]-	489.02512	206.1
[M]+	468.04990	202.7
[M]-	468.05100	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.05773

206.4

[M+Na]+

491.03967

217.0

[M-H]-

467.04317

209.7

[M+NH4]+

486.08427

207.1

[M+K]+

507.01361

208.3

[M+H-H2O]+

451.04771

186.4

[M+HCOO]-

513.04865

209.0

[M+CH3COO]-

527.06430

211.3

[M+Na-2H]-

489.02512

206.1

[M]+

468.04990

202.7

[M]-

468.05100

202.7

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

Schembl14369692

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe