PubChemLite - Benzamide, n-cyclobutyl-4-[5-(4-fluorobenzoyl)-1,10b-dihydro-5h-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]- (C28H24FN3O3)

Structural Information

Molecular Formula

SMILES

C1CC(C1)NC(=O)C2=CC=C(C=C2)C3=NN4C(C3)C5=CC=CC=C5OC4C(=O)C6=CC=C(C=C6)F

InChI

InChI=1S/C28H24FN3O3/c29-20-14-12-18(13-15-20)26(33)28-32-24(22-6-1-2-7-25(22)35-28)16-23(31-32)17-8-10-19(11-9-17)27(34)30-21-4-3-5-21/h1-2,6-15,21,24,28H,3-5,16H2,(H,30,34)

InChIKey

HCRFPBCJPKARML-UHFFFAOYSA-N

Compound name

N-cyclobutyl-4-[5-(4-fluorobenzoyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]benzamide

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]+	470.18746	209.4
[M+Na]+	492.16940	212.6
[M-H]-	468.17290	218.8
[M+NH4]+	487.21400	209.2
[M+K]+	508.14334	210.6
[M+H-H2O]+	452.17744	191.0
[M+HCOO]-	514.17838	220.5
[M+CH3COO]-	528.19403	215.3
[M+Na-2H]-	490.15485	207.1
[M]+	469.17963	214.5
[M]-	469.18073	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.18746

209.4

[M+Na]+

492.16940

212.6

[M-H]-

468.17290

218.8

[M+NH4]+

487.21400

209.2

[M+K]+

508.14334

210.6

[M+H-H2O]+

452.17744

191.0

[M+HCOO]-

514.17838

220.5

[M+CH3COO]-

528.19403

215.3

[M+Na-2H]-

490.15485

207.1

[M]+

469.17963

214.5

[M]-

469.18073

214.5

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

Benzamide, n-cyclobutyl-4-[5-(4-fluorobenzoyl)-1,10b-dihydro-5h-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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