PubChemLite - Schembl23536960 (C19H18F5N3O2)

Structural Information

Molecular Formula

SMILES

CN(C1CCCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4(CC4)C(F)(F)F

InChI

InChI=1S/C19H18F5N3O2/c1-27(17(29)26-18(5-6-18)19(22,23)24)14-4-2-3-13-15(14)9-7-11(20)12(21)8-10(9)16(28)25-13/h7-8,14H,2-6H2,1H3,(H,25,28)(H,26,29)

InChIKey

BKGUJEZHQHPTJD-UHFFFAOYSA-N

Compound name

1-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl)-1-methyl-3-[1-(trifluoromethyl)cyclopropyl]urea

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]+	416.13921	186.4
[M+Na]+	438.12115	196.0
[M-H]-	414.12465	187.3
[M+NH4]+	433.16575	194.4
[M+K]+	454.09509	189.4
[M+H-H2O]+	398.12919	175.1
[M+HCOO]-	460.13013	196.8
[M+CH3COO]-	474.14578	231.4
[M+Na-2H]-	436.10660	188.6
[M]+	415.13138	181.5
[M]-	415.13248	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.13921

186.4

[M+Na]+

438.12115

196.0

[M-H]-

414.12465

187.3

[M+NH4]+

433.16575

194.4

[M+K]+

454.09509

189.4

[M+H-H2O]+

398.12919

175.1

[M+HCOO]-

460.13013

196.8

[M+CH3COO]-

474.14578

231.4

[M+Na-2H]-

436.10660

188.6

[M]+

415.13138

181.5

[M]-

415.13248

181.5

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

Schembl23536960

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe