PubChemLite - Schembl23537382 (C20H15Cl2F2N3O3)

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)Cl)Cl

InChI

InChI=1S/C20H15Cl2F2N3O3/c1-27(20(29)25-9-2-3-12(21)13(22)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

WULIWRMNZLVONY-QGZVFWFLSA-N

Compound name

3-(3,4-dichlorophenyl)-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]+	454.05315	200.5
[M+Na]+	476.03509	210.8
[M-H]-	452.03859	205.3
[M+NH4]+	471.07969	210.0
[M+K]+	492.00903	204.7
[M+H-H2O]+	436.04313	190.7
[M+HCOO]-	498.04407	206.4
[M+CH3COO]-	512.05972	208.8
[M+Na-2H]-	474.02054	201.6
[M]+	453.04532	202.8
[M]-	453.04642	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.05315

200.5

[M+Na]+

476.03509

210.8

[M-H]-

452.03859

205.3

[M+NH4]+

471.07969

210.0

[M+K]+

492.00903

204.7

[M+H-H2O]+

436.04313

190.7

[M+HCOO]-

498.04407

206.4

[M+CH3COO]-

512.05972

208.8

[M+Na-2H]-

474.02054

201.6

[M]+

453.04532

202.8

[M]-

453.04642

202.8

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

Schembl23537382

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe