PubChemLite - 3-[3-(difluoromethyl)-4-fluoro-phenyl]-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea (C21H17F4N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H17F4N3O3/c1-28(21(30)26-11-3-5-15(23)14(7-11)19(24)25)17-9-31-8-16-18(17)12-4-2-10(22)6-13(12)20(29)27-16/h2-7,17,19H,8-9H2,1H3,(H,26,30)(H,27,29)

InChIKey

FSPQWLPQEYIOSQ-UHFFFAOYSA-N

Compound name

3-[3-(difluoromethyl)-4-fluorophenyl]-1-(8-fluoro-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]+	436.12788	200.9
[M+Na]+	458.10982	208.6
[M-H]-	434.11332	203.3
[M+NH4]+	453.15442	208.8
[M+K]+	474.08376	203.7
[M+H-H2O]+	418.11786	187.3
[M+HCOO]-	480.11880	212.4
[M+CH3COO]-	494.13445	236.6
[M+Na-2H]-	456.09527	200.7
[M]+	435.12005	195.9
[M]-	435.12115	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.12788

200.9

[M+Na]+

458.10982

208.6

[M-H]-

434.11332

203.3

[M+NH4]+

453.15442

208.8

[M+K]+

474.08376

203.7

[M+H-H2O]+

418.11786

187.3

[M+HCOO]-

480.11880

212.4

[M+CH3COO]-

494.13445

236.6

[M+Na-2H]-

456.09527

200.7

[M]+

435.12005

195.9

[M]-

435.12115

195.9

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

3-[3-(difluoromethyl)-4-fluoro-phenyl]-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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