PubChemLite - Rilmazafone (C21H20Cl2N6O3)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=NN(C(=N1)CNC(=O)CN)C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3Cl

InChI

InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)

InChIKey

KYHFRCPLIGODFH-UHFFFAOYSA-N

Compound name

5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide

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]+	475.10466	209.3
[M+Na]+	497.08660	216.3
[M-H]-	473.09010	216.5
[M+NH4]+	492.13120	215.8
[M+K]+	513.06054	210.8
[M+H-H2O]+	457.09464	199.0
[M+HCOO]-	519.09558	221.0
[M+CH3COO]-	533.11123	242.9
[M+Na-2H]-	495.07205	206.2
[M]+	474.09683	214.8
[M]-	474.09793	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.10466

209.3

[M+Na]+

497.08660

216.3

[M-H]-

473.09010

216.5

[M+NH4]+

492.13120

215.8

[M+K]+

513.06054

210.8

[M+H-H2O]+

457.09464

199.0

[M+HCOO]-

519.09558

221.0

[M+CH3COO]-

533.11123

242.9

[M+Na-2H]-

495.07205

206.2

[M]+

474.09683

214.8

[M]-

474.09793

214.8

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

Rilmazafone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe