PubChemLite - 1-(3-acetyl-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl)-3-(3-chloro-4-fluoro-phenyl)-1-methyl-urea (C22H18ClF3N4O3)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CC(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/C22H18ClF3N4O3/c1-10(31)30-8-18-20(12-6-16(25)17(26)7-13(12)21(32)28-18)19(9-30)29(2)22(33)27-11-3-4-15(24)14(23)5-11/h3-7,19H,8-9H2,1-2H3,(H,27,33)(H,28,32)

InChIKey

REEQWHGGBNYTJR-UHFFFAOYSA-N

Compound name

1-(3-acetyl-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl)-3-(3-chloro-4-fluorophenyl)-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]+	479.10924	209.0
[M+Na]+	501.09118	218.6
[M-H]-	477.09468	211.2
[M+NH4]+	496.13578	216.7
[M+K]+	517.06512	211.4
[M+H-H2O]+	461.09922	196.9
[M+HCOO]-	523.10016	216.6
[M+CH3COO]-	537.11581	244.0
[M+Na-2H]-	499.07663	207.2
[M]+	478.10141	208.1
[M]-	478.10251	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.10924

209.0

[M+Na]+

501.09118

218.6

[M-H]-

477.09468

211.2

[M+NH4]+

496.13578

216.7

[M+K]+

517.06512

211.4

[M+H-H2O]+

461.09922

196.9

[M+HCOO]-

523.10016

216.6

[M+CH3COO]-

537.11581

244.0

[M+Na-2H]-

499.07663

207.2

[M]+

478.10141

208.1

[M]-

478.10251

208.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe