PubChemLite - 1-(3-acetyl-8-fluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl)-3-(3-chloro-4-fluoro-phenyl)-1-methyl-urea (C22H19ClF2N4O3)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CC(C2=C(C1)NC(=O)C3=C2C=CC(=C3)F)N(C)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C22H19ClF2N4O3/c1-11(30)29-9-18-20(14-5-3-12(24)7-15(14)21(31)27-18)19(10-29)28(2)22(32)26-13-4-6-17(25)16(23)8-13/h3-8,19H,9-10H2,1-2H3,(H,26,32)(H,27,31)

InChIKey

TZPHZOOZRQGILK-UHFFFAOYSA-N

Compound name

1-(3-acetyl-8-fluoro-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]+	461.11868	205.1
[M+Na]+	483.10062	213.8
[M-H]-	459.10412	208.4
[M+NH4]+	478.14522	213.4
[M+K]+	499.07456	207.0
[M+H-H2O]+	443.10866	193.8
[M+HCOO]-	505.10960	213.9
[M+CH3COO]-	519.12525	240.1
[M+Na-2H]-	481.08607	204.8
[M]+	460.11085	204.8
[M]-	460.11195	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.11868

205.1

[M+Na]+

483.10062

213.8

[M-H]-

459.10412

208.4

[M+NH4]+

478.14522

213.4

[M+K]+

499.07456

207.0

[M+H-H2O]+

443.10866

193.8

[M+HCOO]-

505.10960

213.9

[M+CH3COO]-

519.12525

240.1

[M+Na-2H]-

481.08607

204.8

[M]+

460.11085

204.8

[M]-

460.11195

204.8

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-fluoro-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

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