PubChemLite - Schembl23537000 (C23H23ClFN3O2)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C1CCC2=C1C3=CC=CC=C3C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C23H23ClFN3O2/c1-13(2)12-28(23(30)26-14-7-8-18(25)17(24)11-14)20-10-9-19-21(20)15-5-3-4-6-16(15)22(29)27-19/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,26,30)(H,27,29)

InChIKey

HRMHNGLZRUWGHR-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-(5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-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]+	428.15355	201.2
[M+Na]+	450.13549	208.3
[M-H]-	426.13899	206.9
[M+NH4]+	445.18009	213.8
[M+K]+	466.10943	201.3
[M+H-H2O]+	410.14353	192.1
[M+HCOO]-	472.14447	214.0
[M+CH3COO]-	486.16012	209.6
[M+Na-2H]-	448.12094	200.0
[M]+	427.14572	202.4
[M]-	427.14682	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.15355

201.2

[M+Na]+

450.13549

208.3

[M-H]-

426.13899

206.9

[M+NH4]+

445.18009

213.8

[M+K]+

466.10943

201.3

[M+H-H2O]+

410.14353

192.1

[M+HCOO]-

472.14447

214.0

[M+CH3COO]-

486.16012

209.6

[M+Na-2H]-

448.12094

200.0

[M]+

427.14572

202.4

[M]-

427.14682

202.4

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

Schembl23537000

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe