PubChemLite - Schembl23537180 (C24H25ClFN3O2)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C1CCCC2=C1C3=CC=CC=C3C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C24H25ClFN3O2/c1-14(2)13-29(24(31)27-15-10-11-19(26)18(25)12-15)21-9-5-8-20-22(21)16-6-3-4-7-17(16)23(30)28-20/h3-4,6-7,10-12,14,21H,5,8-9,13H2,1-2H3,(H,27,31)(H,28,30)

InChIKey

YWZVBTGLHUDHRQ-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-(6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl)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]+	442.16921	203.6
[M+Na]+	464.15115	209.4
[M-H]-	440.15465	208.3
[M+NH4]+	459.19575	213.5
[M+K]+	480.12509	202.5
[M+H-H2O]+	424.15919	193.3
[M+HCOO]-	486.16013	213.8
[M+CH3COO]-	500.17578	210.7
[M+Na-2H]-	462.13660	203.8
[M]+	441.16138	202.9
[M]-	441.16248	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.16921

203.6

[M+Na]+

464.15115

209.4

[M-H]-

440.15465

208.3

[M+NH4]+

459.19575

213.5

[M+K]+

480.12509

202.5

[M+H-H2O]+

424.15919

193.3

[M+HCOO]-

486.16013

213.8

[M+CH3COO]-

500.17578

210.7

[M+Na-2H]-

462.13660

203.8

[M]+

441.16138

202.9

[M]-

441.16248

202.9

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

Schembl23537180

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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