PubChemLite - 4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxotetrahydrofuran-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile (C21H16Cl2N6O2)

Structural Information

Molecular Formula

SMILES

C1COC(=O)C1NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)CC4=C(C=CC=C4Cl)Cl

InChI

InChI=1S/C21H16Cl2N6O2/c22-15-2-1-3-16(23)14(15)10-18-27-20(25-13-6-4-12(11-24)5-7-13)29-21(28-18)26-17-8-9-31-19(17)30/h1-7,17H,8-10H2,(H2,25,26,27,28,29)

InChIKey

FBXDVXLIQYOYOB-UHFFFAOYSA-N

Compound name

4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-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]+	455.07845	207.4
[M+Na]+	477.06039	217.6
[M-H]-	453.06389	212.4
[M+NH4]+	472.10499	211.4
[M+K]+	493.03433	208.4
[M+H-H2O]+	437.06843	188.6
[M+HCOO]-	499.06937	214.0
[M+CH3COO]-	513.08502	213.1
[M+Na-2H]-	475.04584	206.3
[M]+	454.07062	204.1
[M]-	454.07172	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.07845

207.4

[M+Na]+

477.06039

217.6

[M-H]-

453.06389

212.4

[M+NH4]+

472.10499

211.4

[M+K]+

493.03433

208.4

[M+H-H2O]+

437.06843

188.6

[M+HCOO]-

499.06937

214.0

[M+CH3COO]-

513.08502

213.1

[M+Na-2H]-

475.04584

206.3

[M]+

454.07062

204.1

[M]-

454.07172

204.1

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

4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxotetrahydrofuran-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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