PubChemLite - Chembl5275929 (C24H22BrN3O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N(C2=C(C1C3=CC=C(C=C3)Br)C(=O)CCC2)C4=CC(=CC=C4)[N+](=O)[O-])N

InChI

InChI=1S/C24H22BrN3O5/c1-2-33-24(30)22-20(14-9-11-15(25)12-10-14)21-18(7-4-8-19(21)29)27(23(22)26)16-5-3-6-17(13-16)28(31)32/h3,5-6,9-13,20H,2,4,7-8,26H2,1H3

InChIKey

YYNQZTNUIPOJBV-UHFFFAOYSA-N

Compound name

ethyl 2-amino-4-(4-bromophenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate

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]+	512.08156	215.0
[M+Na]+	534.06350	220.6
[M-H]-	510.06700	224.8
[M+NH4]+	529.10810	222.7
[M+K]+	550.03744	205.0
[M+H-H2O]+	494.07154	213.7
[M+HCOO]-	556.07248	229.2
[M+CH3COO]-	570.08813	235.1
[M+Na-2H]-	532.04895	216.3
[M]+	511.07373	230.3
[M]-	511.07483	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.08156

215.0

[M+Na]+

534.06350

220.6

[M-H]-

510.06700

224.8

[M+NH4]+

529.10810

222.7

[M+K]+

550.03744

205.0

[M+H-H2O]+

494.07154

213.7

[M+HCOO]-

556.07248

229.2

[M+CH3COO]-

570.08813

235.1

[M+Na-2H]-

532.04895

216.3

[M]+

511.07373

230.3

[M]-

511.07483

230.3

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

Chembl5275929

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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