PubChemLite - 21271-82-9 (C28H22ClN5O2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=NC2=C(C(=C1)NC3=CC=C(C=C3)Cl)N=C(C(=N2)C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C28H22ClN5O2/c1-2-36-28(35)32-23-17-22(30-21-15-13-20(29)14-16-21)26-27(31-23)34-25(19-11-7-4-8-12-19)24(33-26)18-9-5-3-6-10-18/h3-17H,2H2,1H3,(H2,30,31,32,34,35)

InChIKey

LXFBOHUPVNJONB-UHFFFAOYSA-N

Compound name

ethyl N-[8-(4-chloroanilino)-2,3-diphenylpyrido[2,3-b]pyrazin-6-yl]carbamate

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]+	496.15348	219.2
[M+Na]+	518.13542	226.2
[M-H]-	494.13892	228.0
[M+NH4]+	513.18002	222.1
[M+K]+	534.10936	217.2
[M+H-H2O]+	478.14346	204.7
[M+HCOO]-	540.14440	233.1
[M+CH3COO]-	554.16005	225.6
[M+Na-2H]-	516.12087	224.2
[M]+	495.14565	221.8
[M]-	495.14675	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.15348

219.2

[M+Na]+

518.13542

226.2

[M-H]-

494.13892

228.0

[M+NH4]+

513.18002

222.1

[M+K]+

534.10936

217.2

[M+H-H2O]+

478.14346

204.7

[M+HCOO]-

540.14440

233.1

[M+CH3COO]-

554.16005

225.6

[M+Na-2H]-

516.12087

224.2

[M]+

495.14565

221.8

[M]-

495.14675

221.8

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

21271-82-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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