PubChemLite - 5-bromo-n-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1h-benzo[c][1,7]naphthyridin-1-yl)-n-methyl-isoindoline-2-carboxamide (C22H19BrF2N4O2)

Structural Information

Molecular Formula

SMILES

CN(C1CNCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)N4CC5=C(C4)C=C(C=C5)Br

InChI

InChI=1S/C22H19BrF2N4O2/c1-28(22(31)29-9-11-2-3-13(23)4-12(11)10-29)19-8-26-7-18-20(19)14-5-16(24)17(25)6-15(14)21(30)27-18/h2-6,19,26H,7-10H2,1H3,(H,27,30)

InChIKey

CDSZOCIZMOWDFD-UHFFFAOYSA-N

Compound name

5-bromo-N-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl)-N-methyl-1,3-dihydroisoindole-2-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]+	489.07323	210.8
[M+Na]+	511.05517	220.8
[M-H]-	487.05867	214.8
[M+NH4]+	506.09977	221.8
[M+K]+	527.02911	206.6
[M+H-H2O]+	471.06321	206.0
[M+HCOO]-	533.06415	217.9
[M+CH3COO]-	547.07980	218.6
[M+Na-2H]-	509.04062	209.7
[M]+	488.06540	223.7
[M]-	488.06650	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.07323

210.8

[M+Na]+

511.05517

220.8

[M-H]-

487.05867

214.8

[M+NH4]+

506.09977

221.8

[M+K]+

527.02911

206.6

[M+H-H2O]+

471.06321

206.0

[M+HCOO]-

533.06415

217.9

[M+CH3COO]-

547.07980

218.6

[M+Na-2H]-

509.04062

209.7

[M]+

488.06540

223.7

[M]-

488.06650

223.7

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

5-bromo-n-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1h-benzo[c][1,7]naphthyridin-1-yl)-n-methyl-isoindoline-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe