PubChemLite - 2-(4-fluorophenyl)-n-{[3-fluoro-4-(1h-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide (C22H16F2N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC(=O)NC(=O)NC2=CC(=C(C=C2)OC3=C4C=CNC4=NC=C3)F)F

InChI

InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)

InChIKey

BMPOCDJEXAXXEZ-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-[[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl]acetamide

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]+	423.12633	194.9
[M+Na]+	445.10827	202.5
[M-H]-	421.11177	200.1
[M+NH4]+	440.15287	203.2
[M+K]+	461.08221	195.5
[M+H-H2O]+	405.11631	182.6
[M+HCOO]-	467.11725	214.4
[M+CH3COO]-	481.13290	203.3
[M+Na-2H]-	443.09372	197.4
[M]+	422.11850	194.1
[M]-	422.11960	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.12633

194.9

[M+Na]+

445.10827

202.5

[M-H]-

421.11177

200.1

[M+NH4]+

440.15287

203.2

[M+K]+

461.08221

195.5

[M+H-H2O]+

405.11631

182.6

[M+HCOO]-

467.11725

214.4

[M+CH3COO]-

481.13290

203.3

[M+Na-2H]-

443.09372

197.4

[M]+

422.11850

194.1

[M]-

422.11960

194.1

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

2-(4-fluorophenyl)-n-{[3-fluoro-4-(1h-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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