PubChemLite - Schembl23536925 (C22H21ClFN3O3)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C1N(CCCO)C(=O)NC3=CC(=C(C=C3)F)Cl)C4=CC=CC=C4C(=O)N2

InChI

InChI=1S/C22H21ClFN3O3/c23-16-12-13(6-7-17(16)24)25-22(30)27(10-3-11-28)19-9-8-18-20(19)14-4-1-2-5-15(14)21(29)26-18/h1-2,4-7,12,19,28H,3,8-11H2,(H,25,30)(H,26,29)

InChIKey

LRKXULYGPJCLEA-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-(5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-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]+	430.13283	198.1
[M+Na]+	452.11477	205.4
[M-H]-	428.11827	202.7
[M+NH4]+	447.15937	210.1
[M+K]+	468.08871	198.2
[M+H-H2O]+	412.12281	189.3
[M+HCOO]-	474.12375	211.1
[M+CH3COO]-	488.13940	206.4
[M+Na-2H]-	450.10022	198.6
[M]+	429.12500	199.3
[M]-	429.12610	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.13283

198.1

[M+Na]+

452.11477

205.4

[M-H]-

428.11827

202.7

[M+NH4]+

447.15937

210.1

[M+K]+

468.08871

198.2

[M+H-H2O]+

412.12281

189.3

[M+HCOO]-

474.12375

211.1

[M+CH3COO]-

488.13940

206.4

[M+Na-2H]-

450.10022

198.6

[M]+

429.12500

199.3

[M]-

429.12610

199.3

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

Schembl23536925

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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