PubChemLite - Schembl23537369 (C23H23ClFN3O3)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C1)NC(=O)C3=CC=CC=C32)N(CCCO)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C23H23ClFN3O3/c24-17-13-14(9-10-18(17)25)26-23(31)28(11-4-12-29)20-8-3-7-19-21(20)15-5-1-2-6-16(15)22(30)27-19/h1-2,5-6,9-10,13,20,29H,3-4,7-8,11-12H2,(H,26,31)(H,27,30)

InChIKey

USEGMRQULIIIFR-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-(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]+	444.14848	201.0
[M+Na]+	466.13042	207.0
[M-H]-	442.13392	204.5
[M+NH4]+	461.17502	210.2
[M+K]+	482.10436	199.8
[M+H-H2O]+	426.13846	190.9
[M+HCOO]-	488.13940	211.2
[M+CH3COO]-	502.15505	208.0
[M+Na-2H]-	464.11587	202.8
[M]+	443.14065	200.2
[M]-	443.14175	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.14848

201.0

[M+Na]+

466.13042

207.0

[M-H]-

442.13392

204.5

[M+NH4]+

461.17502

210.2

[M+K]+

482.10436

199.8

[M+H-H2O]+

426.13846

190.9

[M+HCOO]-

488.13940

211.2

[M+CH3COO]-

502.15505

208.0

[M+Na-2H]-

464.11587

202.8

[M]+

443.14065

200.2

[M]-

443.14175

200.2

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

Schembl23537369

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe