PubChemLite - Schembl4748752 (C20H19ClFN3O5)

Structural Information

Molecular Formula

SMILES

CN1CCN2C3=C(C(=C2C1=O)O)C(=O)N(CC3C(=O)OC)CC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C20H19ClFN3O5/c1-23-5-6-25-15-11(20(29)30-2)9-24(8-10-3-4-13(22)12(21)7-10)18(27)14(15)17(26)16(25)19(23)28/h3-4,7,11,26H,5-6,8-9H2,1-2H3

InChIKey

KELJZGGKGVPSFM-UHFFFAOYSA-N

Compound name

methyl 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-methyl-6,10-dioxo-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-3-carboxylate

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]+	436.10701	200.9
[M+Na]+	458.08895	211.2
[M-H]-	434.09245	203.3
[M+NH4]+	453.13355	210.9
[M+K]+	474.06289	204.8
[M+H-H2O]+	418.09699	191.7
[M+HCOO]-	480.09793	206.5
[M+CH3COO]-	494.11358	228.7
[M+Na-2H]-	456.07440	196.4
[M]+	435.09918	203.4
[M]-	435.10028	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.10701

200.9

[M+Na]+

458.08895

211.2

[M-H]-

434.09245

203.3

[M+NH4]+

453.13355

210.9

[M+K]+

474.06289

204.8

[M+H-H2O]+

418.09699

191.7

[M+HCOO]-

480.09793

206.5

[M+CH3COO]-

494.11358

228.7

[M+Na-2H]-

456.07440

196.4

[M]+

435.09918

203.4

[M]-

435.10028

203.4

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

Schembl4748752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe