PubChemLite - Schembl23537044 (C19H13ClF3N3O3)

Structural Information

Molecular Formula

SMILES

C1[C@H](C2=C(CO1)NC(=O)C3=CC(=C(C=C32)F)F)NC(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C19H13ClF3N3O3/c20-11-3-8(1-2-12(11)21)24-19(28)26-16-7-29-6-15-17(16)9-4-13(22)14(23)5-10(9)18(27)25-15/h1-5,16H,6-7H2,(H,25,27)(H2,24,26,28)/t16-/m1/s1

InChIKey

MOXKMIOWFIKXSO-MRXNPFEDSA-N

Compound name

1-(3-chloro-4-fluorophenyl)-3-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]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]+	424.06703	194.6
[M+Na]+	446.04897	205.1
[M-H]-	422.05247	197.6
[M+NH4]+	441.09357	204.0
[M+K]+	462.02291	197.9
[M+H-H2O]+	406.05701	183.3
[M+HCOO]-	468.05795	204.1
[M+CH3COO]-	482.07360	202.9
[M+Na-2H]-	444.03442	196.9
[M]+	423.05920	192.6
[M]-	423.06030	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.06703

194.6

[M+Na]+

446.04897

205.1

[M-H]-

422.05247

197.6

[M+NH4]+

441.09357

204.0

[M+K]+

462.02291

197.9

[M+H-H2O]+

406.05701

183.3

[M+HCOO]-

468.05795

204.1

[M+CH3COO]-

482.07360

202.9

[M+Na-2H]-

444.03442

196.9

[M]+

423.05920

192.6

[M]-

423.06030

192.6

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

Schembl23537044

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe