PubChemLite - N-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1h-benzo[c][1,7]naphthyridin-1-yl)-n-methyl-5-(trifluoromethyl)isoindoline-2-carboxamide (C23H19F5N4O2)

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)C(F)(F)F

InChI

InChI=1S/C23H19F5N4O2/c1-31(22(34)32-9-11-2-3-13(23(26,27)28)4-12(11)10-32)19-8-29-7-18-20(19)14-5-16(24)17(25)6-15(14)21(33)30-18/h2-6,19,29H,7-10H2,1H3,(H,30,33)

InChIKey

BXJQBHFHVFVEFR-UHFFFAOYSA-N

Compound name

N-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl)-N-methyl-5-(trifluoromethyl)-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]+	479.15010	212.8
[M+Na]+	501.13204	221.5
[M-H]-	477.13554	210.8
[M+NH4]+	496.17664	220.3
[M+K]+	517.10598	212.5
[M+H-H2O]+	461.14008	199.0
[M+HCOO]-	523.14102	216.5
[M+CH3COO]-	537.15667	217.7
[M+Na-2H]-	499.11749	210.1
[M]+	478.14227	204.1
[M]-	478.14337	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.15010

212.8

[M+Na]+

501.13204

221.5

[M-H]-

477.13554

210.8

[M+NH4]+

496.17664

220.3

[M+K]+

517.10598

212.5

[M+H-H2O]+

461.14008

199.0

[M+HCOO]-

523.14102

216.5

[M+CH3COO]-

537.15667

217.7

[M+Na-2H]-

499.11749

210.1

[M]+

478.14227

204.1

[M]-

478.14337

204.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe