PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1h-pyrano[3,4-c]isoquinolin-1-yl]-1-methyl-urea (C21H18ClF3N4O2)

Structural Information

Molecular Formula

SMILES

CNC1=NC2=C(C(COC2)N(C)C(=O)NC3=CC(=C(C=C3)F)Cl)C4=CC(=C(C=C41)F)F

InChI

InChI=1S/C21H18ClF3N4O2/c1-26-20-12-7-16(25)15(24)6-11(12)19-17(28-20)8-31-9-18(19)29(2)21(30)27-10-3-4-14(23)13(22)5-10/h3-7,18H,8-9H2,1-2H3,(H,26,28)(H,27,30)

InChIKey

KCRAVLVAVBMOAY-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-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]+	451.11431	206.6
[M+Na]+	473.09625	215.7
[M-H]-	449.09975	211.7
[M+NH4]+	468.14085	215.9
[M+K]+	489.07019	210.3
[M+H-H2O]+	433.10429	194.2
[M+HCOO]-	495.10523	218.0
[M+CH3COO]-	509.12088	214.6
[M+Na-2H]-	471.08170	207.8
[M]+	450.10648	206.9
[M]-	450.10758	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.11431

206.6

[M+Na]+

473.09625

215.7

[M-H]-

449.09975

211.7

[M+NH4]+

468.14085

215.9

[M+K]+

489.07019

210.3

[M+H-H2O]+

433.10429

194.2

[M+HCOO]-

495.10523

218.0

[M+CH3COO]-

509.12088

214.6

[M+Na-2H]-

471.08170

207.8

[M]+

450.10648

206.9

[M]-

450.10758

206.9

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

3-(3-chloro-4-fluoro-phenyl)-1-[8,9-difluoro-6-(methylamino)-2,4-dihydro-1h-pyrano[3,4-c]isoquinolin-1-yl]-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe