PubChemLite - Schembl23536968 (C20H15ClF3N3O3)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1COCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C20H15ClF3N3O3/c1-27(20(29)25-9-2-3-13(22)12(21)4-9)17-8-30-7-16-18(17)10-5-14(23)15(24)6-11(10)19(28)26-16/h2-6,17H,7-8H2,1H3,(H,25,29)(H,26,28)/t17-/m1/s1

InChIKey

ZOGVHAJBIUZCJV-QGZVFWFLSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methylurea

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]+	438.08268	199.4
[M+Na]+	460.06462	209.5
[M-H]-	436.06812	203.6
[M+NH4]+	455.10922	208.8
[M+K]+	476.03856	203.5
[M+H-H2O]+	420.07266	187.7
[M+HCOO]-	482.07360	209.0
[M+CH3COO]-	496.08925	207.7
[M+Na-2H]-	458.05007	200.4
[M]+	437.07485	198.9
[M]-	437.07595	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.08268

199.4

[M+Na]+

460.06462

209.5

[M-H]-

436.06812

203.6

[M+NH4]+

455.10922

208.8

[M+K]+

476.03856

203.5

[M+H-H2O]+

420.07266

187.7

[M+HCOO]-

482.07360

209.0

[M+CH3COO]-

496.08925

207.7

[M+Na-2H]-

458.05007

200.4

[M]+

437.07485

198.9

[M]-

437.07595

198.9

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

Schembl23536968

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe