PubChemLite - Schembl23537121 (C23H22ClF2N3O3)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C1)NC(=O)C3=C2C=CC(=C3)F)N(CCCO)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C23H22ClF2N3O3/c24-17-12-14(6-8-18(17)26)27-23(32)29(9-2-10-30)20-4-1-3-19-21(20)15-7-5-13(25)11-16(15)22(31)28-19/h5-8,11-12,20,30H,1-4,9-10H2,(H,27,32)(H,28,31)

InChIKey

ULFFFRCRAVBKJP-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl)-1-(3-hydroxypropyl)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]+	462.13905	204.8
[M+Na]+	484.12099	211.8
[M-H]-	460.12449	207.3
[M+NH4]+	479.16559	213.6
[M+K]+	500.09493	204.2
[M+H-H2O]+	444.12903	194.0
[M+HCOO]-	506.12997	214.0
[M+CH3COO]-	520.14562	237.1
[M+Na-2H]-	482.10644	205.2
[M]+	461.13122	203.5
[M]-	461.13232	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.13905

204.8

[M+Na]+

484.12099

211.8

[M-H]-

460.12449

207.3

[M+NH4]+

479.16559

213.6

[M+K]+

500.09493

204.2

[M+H-H2O]+

444.12903

194.0

[M+HCOO]-

506.12997

214.0

[M+CH3COO]-

520.14562

237.1

[M+Na-2H]-

482.10644

205.2

[M]+

461.13122

203.5

[M]-

461.13232

203.5

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

Schembl23537121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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