PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-(6-isopropyl-9-oxo-5,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7)-dien-3-yl)-1-methyl-urea (C22H25ClFN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1C2=C(C(CO1)N(C)C(=O)NC3=CC(=C(C=C3)F)Cl)C4=C(COCC4)C(=O)N2

InChI

InChI=1S/C22H25ClFN3O4/c1-11(2)20-19-18(13-6-7-30-9-14(13)21(28)26-19)17(10-31-20)27(3)22(29)25-12-4-5-16(24)15(23)8-12/h4-5,8,11,17,20H,6-7,9-10H2,1-3H3,(H,25,29)(H,26,28)

InChIKey

MCJYJZVPZREEIO-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-methyl-1-(9-oxo-6-propan-2-yl-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]+	450.15904	208.3
[M+Na]+	472.14098	214.1
[M-H]-	448.14448	214.4
[M+NH4]+	467.18558	215.4
[M+K]+	488.11492	211.2
[M+H-H2O]+	432.14902	198.2
[M+HCOO]-	494.14996	214.7
[M+CH3COO]-	508.16561	238.7
[M+Na-2H]-	470.12643	207.8
[M]+	449.15121	208.6
[M]-	449.15231	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.15904

208.3

[M+Na]+

472.14098

214.1

[M-H]-

448.14448

214.4

[M+NH4]+

467.18558

215.4

[M+K]+

488.11492

211.2

[M+H-H2O]+

432.14902

198.2

[M+HCOO]-

494.14996

214.7

[M+CH3COO]-

508.16561

238.7

[M+Na-2H]-

470.12643

207.8

[M]+

449.15121

208.6

[M]-

449.15231

208.6

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

3-(3-chloro-4-fluoro-phenyl)-1-(6-isopropyl-9-oxo-5,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7)-dien-3-yl)-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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