PubChemLite - Nsc114114 (C28H20Cl3N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H20Cl3N5O2/c1-2-38-28(37)34-23-15-22(32-21-13-11-20(31)12-14-21)26-27(33-23)36-25(17-5-9-19(30)10-6-17)24(35-26)16-3-7-18(29)8-4-16/h3-15H,2H2,1H3,(H2,32,33,34,36,37)

InChIKey

UOHIUSSGHIQOJB-UHFFFAOYSA-N

Compound name

ethyl N-[8-(4-chloroanilino)-2,3-bis(4-chlorophenyl)pyrido[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]+	564.07552	227.4
[M+Na]+	586.05746	236.2
[M-H]-	562.06096	234.4
[M+NH4]+	581.10206	229.3
[M+K]+	602.03140	227.4
[M+H-H2O]+	546.06550	213.8
[M+HCOO]-	608.06644	231.0
[M+CH3COO]-	622.08209	232.7
[M+Na-2H]-	584.04291	229.2
[M]+	563.06769	233.4
[M]-	563.06879	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.07552

227.4

[M+Na]+

586.05746

236.2

[M-H]-

562.06096

234.4

[M+NH4]+

581.10206

229.3

[M+K]+

602.03140

227.4

[M+H-H2O]+

546.06550

213.8

[M+HCOO]-

608.06644

231.0

[M+CH3COO]-

622.08209

232.7

[M+Na-2H]-

584.04291

229.2

[M]+

563.06769

233.4

[M]-

563.06879

233.4

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

Nsc114114

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe