PubChemLite - Schembl23536897 (C22H21F2N3O3)

Structural Information

Molecular Formula

SMILES

CCN(C1COCC2=C1C3=C(C=CC(=C3)F)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)C

InChI

InChI=1S/C22H21F2N3O3/c1-3-27(22(29)25-14-5-7-17(24)12(2)8-14)19-11-30-10-18-20(19)16-9-13(23)4-6-15(16)21(28)26-18/h4-9,19H,3,10-11H2,1-2H3,(H,25,29)(H,26,28)

InChIKey

IMZFVBGJEGUVRI-UHFFFAOYSA-N

Compound name

1-ethyl-3-(4-fluoro-3-methylphenyl)-1-(9-fluoro-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]+	414.16238	198.9
[M+Na]+	436.14432	206.2
[M-H]-	412.14782	203.9
[M+NH4]+	431.18892	208.0
[M+K]+	452.11826	201.6
[M+H-H2O]+	396.15236	186.8
[M+HCOO]-	458.15330	213.2
[M+CH3COO]-	472.16895	233.3
[M+Na-2H]-	434.12977	200.6
[M]+	413.15455	196.8
[M]-	413.15565	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.16238

198.9

[M+Na]+

436.14432

206.2

[M-H]-

412.14782

203.9

[M+NH4]+

431.18892

208.0

[M+K]+

452.11826

201.6

[M+H-H2O]+

396.15236

186.8

[M+HCOO]-

458.15330

213.2

[M+CH3COO]-

472.16895

233.3

[M+Na-2H]-

434.12977

200.6

[M]+

413.15455

196.8

[M]-

413.15565

196.8

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

Schembl23536897

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe