PubChemLite - 400845-98-9 (C23H21Cl2N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=C1)NC(=O)C2=C(NC3=C(C2C4=C(C=C(C=C4)Cl)Cl)C(=O)CCC3)C

InChI

InChI=1S/C23H21Cl2N3O2/c1-12-6-9-19(26-11-12)28-23(30)20-13(2)27-17-4-3-5-18(29)22(17)21(20)15-8-7-14(24)10-16(15)25/h6-11,21,27H,3-5H2,1-2H3,(H,26,28,30)

InChIKey

DRPXVZFRVWTWGG-UHFFFAOYSA-N

Compound name

4-(2,4-dichlorophenyl)-2-methyl-N-(5-methylpyridin-2-yl)-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]+	442.10835	204.3
[M+Na]+	464.09029	212.7
[M-H]-	440.09379	209.8
[M+NH4]+	459.13489	212.4
[M+K]+	480.06423	203.8
[M+H-H2O]+	424.09833	194.4
[M+HCOO]-	486.09927	209.1
[M+CH3COO]-	500.11492	211.5
[M+Na-2H]-	462.07574	202.9
[M]+	441.10052	204.3
[M]-	441.10162	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.10835

204.3

[M+Na]+

464.09029

212.7

[M-H]-

440.09379

209.8

[M+NH4]+

459.13489

212.4

[M+K]+

480.06423

203.8

[M+H-H2O]+

424.09833

194.4

[M+HCOO]-

486.09927

209.1

[M+CH3COO]-

500.11492

211.5

[M+Na-2H]-

462.07574

202.9

[M]+

441.10052

204.3

[M]-

441.10162

204.3

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

400845-98-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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