PubChemLite - Schembl23537307 (C22H21ClFN3O2)

Structural Information

Molecular Formula

SMILES

CC1CC(C2=C(C1)NC(=O)C3=CC=CC=C32)N(C)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C22H21ClFN3O2/c1-12-9-18-20(14-5-3-4-6-15(14)21(28)26-18)19(10-12)27(2)22(29)25-13-7-8-17(24)16(23)11-13/h3-8,11-12,19H,9-10H2,1-2H3,(H,25,29)(H,26,28)

InChIKey

YXSJLNDTCDICHF-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-methyl-1-(3-methyl-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]+	414.13793	196.1
[M+Na]+	436.11987	204.1
[M-H]-	412.12337	201.5
[M+NH4]+	431.16447	207.6
[M+K]+	452.09381	197.0
[M+H-H2O]+	396.12791	186.1
[M+HCOO]-	458.12885	207.9
[M+CH3COO]-	472.14450	204.6
[M+Na-2H]-	434.10532	197.6
[M]+	413.13010	195.7
[M]-	413.13120	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.13793

196.1

[M+Na]+

436.11987

204.1

[M-H]-

412.12337

201.5

[M+NH4]+

431.16447

207.6

[M+K]+

452.09381

197.0

[M+H-H2O]+

396.12791

186.1

[M+HCOO]-

458.12885

207.9

[M+CH3COO]-

472.14450

204.6

[M+Na-2H]-

434.10532

197.6

[M]+

413.13010

195.7

[M]-

413.13120

195.7

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

Schembl23537307

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe