PubChemLite - Schembl23537131 (C20H13ClF3N3O4)

Structural Information

Molecular Formula

SMILES

CN(C1COC(=O)C2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C20H13ClF3N3O4/c1-27(20(30)25-8-2-3-12(22)11(21)4-8)15-7-31-19(29)17-16(15)9-5-13(23)14(24)6-10(9)18(28)26-17/h2-6,15H,7H2,1H3,(H,25,30)(H,26,28)

InChIKey

KELBMUDITFJNBW-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8,9-difluoro-4,6-dioxo-2,5-dihydro-1H-pyrano[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]+	452.06194	201.7
[M+Na]+	474.04388	212.6
[M-H]-	450.04738	206.3
[M+NH4]+	469.08848	210.6
[M+K]+	490.01782	207.1
[M+H-H2O]+	434.05192	190.2
[M+HCOO]-	496.05286	211.6
[M+CH3COO]-	510.06851	238.0
[M+Na-2H]-	472.02933	202.2
[M]+	451.05411	202.4
[M]-	451.05521	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.06194

201.7

[M+Na]+

474.04388

212.6

[M-H]-

450.04738

206.3

[M+NH4]+

469.08848

210.6

[M+K]+

490.01782

207.1

[M+H-H2O]+

434.05192

190.2

[M+HCOO]-

496.05286

211.6

[M+CH3COO]-

510.06851

238.0

[M+Na-2H]-

472.02933

202.2

[M]+

451.05411

202.4

[M]-

451.05521

202.4

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

Schembl23537131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe