PubChemLite - 3-(3-cyano-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 (C22H18F3N5O2)

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)C#N

InChI

InChI=1S/C22H18F3N5O2/c1-29-9-18-20(13-6-16(24)17(25)7-14(13)21(31)28-18)19(10-29)30(2)22(32)27-12-3-4-15(23)11(5-12)8-26/h3-7,19H,9-10H2,1-2H3,(H,27,32)(H,28,31)

InChIKey

IJSSTGGMZPBHQB-UHFFFAOYSA-N

Compound name

3-(3-cyano-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]+	442.14855	204.7
[M+Na]+	464.13049	215.1
[M-H]-	440.13399	204.6
[M+NH4]+	459.17509	211.3
[M+K]+	480.10443	205.9
[M+H-H2O]+	424.13853	185.7
[M+HCOO]-	486.13947	214.1
[M+CH3COO]-	500.15512	209.9
[M+Na-2H]-	462.11594	203.2
[M]+	441.14072	195.3
[M]-	441.14182	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.14855

204.7

[M+Na]+

464.13049

215.1

[M-H]-

440.13399

204.6

[M+NH4]+

459.17509

211.3

[M+K]+

480.10443

205.9

[M+H-H2O]+

424.13853

185.7

[M+HCOO]-

486.13947

214.1

[M+CH3COO]-

500.15512

209.9

[M+Na-2H]-

462.11594

203.2

[M]+

441.14072

195.3

[M]-

441.14182

195.3

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

3-(3-cyano-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