PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-(8,9-difluoro-3-methyl-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl)-1-methyl-urea (C21H18ClF3N4O2)

Structural Information

Molecular Formula

SMILES

CN1CC(C2=C(C1)NC(=O)C3=CC(=C(C=C32)F)F)N(C)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

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

InChIKey

GAPDCRVBJBBICD-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8,9-difluoro-3-methyl-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-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	204.0
[M+Na]+	473.09625	214.3
[M-H]-	449.09975	206.2
[M+NH4]+	468.14085	213.0
[M+K]+	489.07019	206.3
[M+H-H2O]+	433.10429	191.7
[M+HCOO]-	495.10523	212.5
[M+CH3COO]-	509.12088	211.5
[M+Na-2H]-	471.08170	203.4
[M]+	450.10648	202.6
[M]-	450.10758	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.11431

204.0

[M+Na]+

473.09625

214.3

[M-H]-

449.09975

206.2

[M+NH4]+

468.14085

213.0

[M+K]+

489.07019

206.3

[M+H-H2O]+

433.10429

191.7

[M+HCOO]-

495.10523

212.5

[M+CH3COO]-

509.12088

211.5

[M+Na-2H]-

471.08170

203.4

[M]+

450.10648

202.6

[M]-

450.10758

202.6

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-3-methyl-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl)-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe