PubChemLite - Schembl23537162 (C21H17ClF3N3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H17ClF3N3O2/c1-28(21(30)26-10-5-7-13(23)12(22)9-10)16-4-2-3-15-17(16)11-6-8-14(24)19(25)18(11)20(29)27-15/h5-9,16H,2-4H2,1H3,(H,26,30)(H,27,29)

InChIKey

OPXAPWCDOLFDON-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(7,8-difluoro-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]+	436.10341	198.2
[M+Na]+	458.08535	207.8
[M-H]-	434.08885	201.4
[M+NH4]+	453.12995	209.0
[M+K]+	474.05929	199.9
[M+H-H2O]+	418.09339	186.7
[M+HCOO]-	480.09433	208.2
[M+CH3COO]-	494.10998	206.2
[M+Na-2H]-	456.07080	198.3
[M]+	435.09558	196.0
[M]-	435.09668	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.10341

198.2

[M+Na]+

458.08535

207.8

[M-H]-

434.08885

201.4

[M+NH4]+

453.12995

209.0

[M+K]+

474.05929

199.9

[M+H-H2O]+

418.09339

186.7

[M+HCOO]-

480.09433

208.2

[M+CH3COO]-

494.10998

206.2

[M+Na-2H]-

456.07080

198.3

[M]+

435.09558

196.0

[M]-

435.09668

196.0

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

Schembl23537162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe