PubChemLite - Schembl23537172 (C21H18ClF2N3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H18ClF2N3O2/c1-27(21(29)25-12-6-8-16(24)15(22)10-12)18-4-2-3-17-19(18)13-7-5-11(23)9-14(13)20(28)26-17/h5-10,18H,2-4H2,1H3,(H,25,29)(H,26,28)

InChIKey

PXYPBAXHXPBTIS-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-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]+	418.11284	194.4
[M+Na]+	440.09478	203.0
[M-H]-	416.09828	198.6
[M+NH4]+	435.13938	205.7
[M+K]+	456.06872	195.5
[M+H-H2O]+	400.10282	183.6
[M+HCOO]-	462.10376	205.5
[M+CH3COO]-	476.11941	202.7
[M+Na-2H]-	438.08023	195.8
[M]+	417.10501	192.7
[M]-	417.10611	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.11284

194.4

[M+Na]+

440.09478

203.0

[M-H]-

416.09828

198.6

[M+NH4]+

435.13938

205.7

[M+K]+

456.06872

195.5

[M+H-H2O]+

400.10282

183.6

[M+HCOO]-

462.10376

205.5

[M+CH3COO]-

476.11941

202.7

[M+Na-2H]-

438.08023

195.8

[M]+

417.10501

192.7

[M]-

417.10611

192.7

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

Schembl23537172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe