PubChemLite - 361195-74-6 (C23H22N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=C1)NC(=O)C2=C(NC3=C(C2C4=CC(=CC=C4)[N+](=O)[O-])C(=O)CCC3)C

InChI

InChI=1S/C23H22N4O4/c1-13-9-10-19(24-12-13)26-23(29)20-14(2)25-17-7-4-8-18(28)22(17)21(20)15-5-3-6-16(11-15)27(30)31/h3,5-6,9-12,21,25H,4,7-8H2,1-2H3,(H,24,26,29)

InChIKey

KEFNKNFXYKMYHO-UHFFFAOYSA-N

Compound name

2-methyl-N-(5-methylpyridin-2-yl)-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-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]+	419.17138	198.6
[M+Na]+	441.15332	202.1
[M-H]-	417.15682	204.6
[M+NH4]+	436.19792	204.3
[M+K]+	457.12726	191.9
[M+H-H2O]+	401.16136	191.4
[M+HCOO]-	463.16230	213.6
[M+CH3COO]-	477.17795	223.1
[M+Na-2H]-	439.13877	201.7
[M]+	418.16355	192.6
[M]-	418.16465	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.17138

198.6

[M+Na]+

441.15332

202.1

[M-H]-

417.15682

204.6

[M+NH4]+

436.19792

204.3

[M+K]+

457.12726

191.9

[M+H-H2O]+

401.16136

191.4

[M+HCOO]-

463.16230

213.6

[M+CH3COO]-

477.17795

223.1

[M+Na-2H]-

439.13877

201.7

[M]+

418.16355

192.6

[M]-

418.16465

192.6

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

361195-74-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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