PubChemLite - Schembl23537075 (C23H23ClFN3O2)

Structural Information

Molecular Formula

SMILES

CC1(CC(C2=C(C1)NC(=O)C3=CC=CC=C32)N(C)C(=O)NC4=CC(=C(C=C4)F)Cl)C

InChI

InChI=1S/C23H23ClFN3O2/c1-23(2)11-18-20(14-6-4-5-7-15(14)21(29)27-18)19(12-23)28(3)22(30)26-13-8-9-17(25)16(24)10-13/h4-10,19H,11-12H2,1-3H3,(H,26,30)(H,27,29)

InChIKey

SPXHXPSGLKGPGT-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(3,3-dimethyl-6-oxo-1,2,4,5-tetrahydrophenanthridin-1-yl)-1-methylurea

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	200.1
[M+Na]+	450.13549	208.8
[M-H]-	426.13899	205.6
[M+NH4]+	445.18009	213.1
[M+K]+	466.10943	201.8
[M+H-H2O]+	410.14353	190.2
[M+HCOO]-	472.14447	211.6
[M+CH3COO]-	486.16012	208.6
[M+Na-2H]-	448.12094	202.2
[M]+	427.14572	200.3
[M]-	427.14682	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.15355

200.1

[M+Na]+

450.13549

208.8

[M-H]-

426.13899

205.6

[M+NH4]+

445.18009

213.1

[M+K]+

466.10943

201.8

[M+H-H2O]+

410.14353

190.2

[M+HCOO]-

472.14447

211.6

[M+CH3COO]-

486.16012

208.6

[M+Na-2H]-

448.12094

202.2

[M]+

427.14572

200.3

[M]-

427.14682

200.3

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

Schembl23537075

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe