PubChemLite - Schembl23537355 (C18H16F5N3O3)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1COCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4(CC4)C(F)(F)F

InChI

InChI=1S/C18H16F5N3O3/c1-26(16(28)25-17(2-3-17)18(21,22)23)13-7-29-6-12-14(13)8-4-10(19)11(20)5-9(8)15(27)24-12/h4-5,13H,2-3,6-7H2,1H3,(H,24,27)(H,25,28)/t13-/m1/s1

InChIKey

HKGLDNQVMIZZKY-CYBMUJFWSA-N

Compound name

1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-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]+	418.11846	187.0
[M+Na]+	440.10040	197.1
[M-H]-	416.10390	188.8
[M+NH4]+	435.14500	193.6
[M+K]+	456.07434	192.3
[M+H-H2O]+	400.10844	175.4
[M+HCOO]-	462.10938	196.8
[M+CH3COO]-	476.12503	231.0
[M+Na-2H]-	438.08585	190.3
[M]+	417.11063	183.8
[M]-	417.11173	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.11846

187.0

[M+Na]+

440.10040

197.1

[M-H]-

416.10390

188.8

[M+NH4]+

435.14500

193.6

[M+K]+

456.07434

192.3

[M+H-H2O]+

400.10844

175.4

[M+HCOO]-

462.10938

196.8

[M+CH3COO]-

476.12503

231.0

[M+Na-2H]-

438.08585

190.3

[M]+

417.11063

183.8

[M]-

417.11173

183.8

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

Schembl23537355

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe