PubChemLite - Schembl23537003 (C24H24ClF2N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C1CCCC2=C1C3=C(C=C(C=C3)F)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C24H24ClF2N3O2/c1-13(2)12-30(24(32)28-15-7-9-19(27)18(25)11-15)21-5-3-4-20-22(21)16-8-6-14(26)10-17(16)23(31)29-20/h6-11,13,21H,3-5,12H2,1-2H3,(H,28,32)(H,29,31)

InChIKey

ZRKMKDRBAHXBCH-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl)-1-(2-methylpropyl)urea

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]+	460.15978	207.3
[M+Na]+	482.14172	214.2
[M-H]-	458.14522	211.0
[M+NH4]+	477.18632	216.8
[M+K]+	498.11566	206.8
[M+H-H2O]+	442.14976	196.3
[M+HCOO]-	504.15070	216.4
[M+CH3COO]-	518.16635	240.8
[M+Na-2H]-	480.12717	206.2
[M]+	459.15195	206.1
[M]-	459.15305	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.15978

207.3

[M+Na]+

482.14172

214.2

[M-H]-

458.14522

211.0

[M+NH4]+

477.18632

216.8

[M+K]+

498.11566

206.8

[M+H-H2O]+

442.14976

196.3

[M+HCOO]-

504.15070

216.4

[M+CH3COO]-

518.16635

240.8

[M+Na-2H]-

480.12717

206.2

[M]+

459.15195

206.1

[M]-

459.15305

206.1

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

Schembl23537003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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