PubChemLite - 361194-94-7 (C22H19ClN4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CCCC2=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C(=O)NC4=CC=CC=N4

InChI

InChI=1S/C22H19ClN4O4/c1-12-19(22(29)26-18-7-2-3-10-24-18)20(21-15(25-12)5-4-6-17(21)28)13-8-9-14(23)16(11-13)27(30)31/h2-3,7-11,20,25H,4-6H2,1H3,(H,24,26,29)

InChIKey

NHYFMAWZHFLBOB-UHFFFAOYSA-N

Compound name

4-(4-chloro-3-nitrophenyl)-2-methyl-5-oxo-N-pyridin-2-yl-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]+	439.11678	201.2
[M+Na]+	461.09872	205.5
[M-H]-	437.10222	206.8
[M+NH4]+	456.14332	206.9
[M+K]+	477.07266	194.5
[M+H-H2O]+	421.10676	194.8
[M+HCOO]-	483.10770	212.0
[M+CH3COO]-	497.12335	223.6
[M+Na-2H]-	459.08417	204.1
[M]+	438.10895	197.4
[M]-	438.11005	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.11678

201.2

[M+Na]+

461.09872

205.5

[M-H]-

437.10222

206.8

[M+NH4]+

456.14332

206.9

[M+K]+

477.07266

194.5

[M+H-H2O]+

421.10676

194.8

[M+HCOO]-

483.10770

212.0

[M+CH3COO]-

497.12335

223.6

[M+Na-2H]-

459.08417

204.1

[M]+

438.10895

197.4

[M]-

438.11005

197.4

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

361194-94-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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