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-methyl-2-pyridinyl)-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]+	419.171376	198.6
[M+Na]+	441.153318	202.1
[M-H]-	417.156824	204.6
[M+NH4]+	436.197923	204.3
[M+K]+	457.127258	191.9
[M+H-H2O]+	401.161360	191.4
[M+HCOO]-	463.162301	213.6
[M+CH3COO]-	477.177951	223.1
[M+Na-2H]-	439.138766	201.7
[M]+	418.16355142	192.6
[M]-	418.16464858	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.171376

198.6

[M+Na]+

441.153318

202.1

[M-H]-

417.156824

204.6

[M+NH4]+

436.197923

204.3

[M+K]+

457.127258

191.9

[M+H-H2O]+

401.161360

191.4

[M+HCOO]-

463.162301

213.6

[M+CH3COO]-

477.177951

223.1

[M+Na-2H]-

439.138766

201.7

[M]+

418.16355142

192.6

[M]-

418.16464858

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

Patent stripe