PubChemLite - 3-(3,4-difluorophenyl)-1-methyl-1-(9-oxo-5,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7)-dien-3-yl)urea (C19H19F2N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H19F2N3O4/c1-24(19(26)22-10-2-3-13(20)14(21)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

GVDMCPXVZKCXAC-UHFFFAOYSA-N

Compound name

3-(3,4-difluorophenyl)-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]+	392.14165	190.8
[M+Na]+	414.12359	196.7
[M-H]-	390.12709	195.9
[M+NH4]+	409.16819	199.0
[M+K]+	430.09753	194.5
[M+H-H2O]+	374.13163	178.9
[M+HCOO]-	436.13257	202.6
[M+CH3COO]-	450.14822	198.7
[M+Na-2H]-	412.10904	193.4
[M]+	391.13382	186.6
[M]-	391.13492	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.14165

190.8

[M+Na]+

414.12359

196.7

[M-H]-

390.12709

195.9

[M+NH4]+

409.16819

199.0

[M+K]+

430.09753

194.5

[M+H-H2O]+

374.13163

178.9

[M+HCOO]-

436.13257

202.6

[M+CH3COO]-

450.14822

198.7

[M+Na-2H]-

412.10904

193.4

[M]+

391.13382

186.6

[M]-

391.13492

186.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe