PubChemLite - Schembl5001958 (C21H20Cl2N8O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20Cl2N8O/c22-16-3-1-4-17(23)15(16)11-18-29-20(27-10-2-9-26-19(25)32)31-21(30-18)28-14-7-5-13(12-24)6-8-14/h1,3-8H,2,9-11H2,(H3,25,26,32)(H2,27,28,29,30,31)

InChIKey

AVCDSMHXJTYBDA-UHFFFAOYSA-N

Compound name

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

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]+	471.12098	211.6
[M+Na]+	493.10292	219.3
[M-H]-	469.10642	213.1
[M+NH4]+	488.14752	214.2
[M+K]+	509.07686	210.7
[M+H-H2O]+	453.11096	193.8
[M+HCOO]-	515.11190	220.3
[M+CH3COO]-	529.12755	215.8
[M+Na-2H]-	491.08837	212.6
[M]+	470.11315	207.7
[M]-	470.11425	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.12098

211.6

[M+Na]+

493.10292

219.3

[M-H]-

469.10642

213.1

[M+NH4]+

488.14752

214.2

[M+K]+

509.07686

210.7

[M+H-H2O]+

453.11096

193.8

[M+HCOO]-

515.11190

220.3

[M+CH3COO]-

529.12755

215.8

[M+Na-2H]-

491.08837

212.6

[M]+

470.11315

207.7

[M]-

470.11425

207.7

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

Schembl5001958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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