PubChemLite - Schembl23537128 (C19H19ClFN3O4)

Structural Information

Molecular Formula

SMILES

CN(C1COCC2=C1C3=C(COCC3)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C19H19ClFN3O4/c1-24(19(26)22-10-2-3-14(21)13(20)6-10)16-9-28-8-15-17(16)11-4-5-27-7-12(11)18(25)23-15/h2-3,6,16H,4-5,7-9H2,1H3,(H,22,26)(H,23,25)

InChIKey

JENLWMXGRQCIOZ-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-methyl-1-(9-oxo-5,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7)-dien-3-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]+	408.11208	193.6
[M+Na]+	430.09402	200.2
[M-H]-	406.09752	199.9
[M+NH4]+	425.13862	202.3
[M+K]+	446.06796	197.2
[M+H-H2O]+	390.10206	183.5
[M+HCOO]-	452.10300	202.1
[M+CH3COO]-	466.11865	201.8
[M+Na-2H]-	428.07947	196.5
[M]+	407.10425	193.1
[M]-	407.10535	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.11208

193.6

[M+Na]+

430.09402

200.2

[M-H]-

406.09752

199.9

[M+NH4]+

425.13862

202.3

[M+K]+

446.06796

197.2

[M+H-H2O]+

390.10206

183.5

[M+HCOO]-

452.10300

202.1

[M+CH3COO]-

466.11865

201.8

[M+Na-2H]-

428.07947

196.5

[M]+

407.10425

193.1

[M]-

407.10535

193.1

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

Schembl23537128

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe