PubChemLite - Schembl4743539 (C20H17ClFN3O5)

Structural Information

Molecular Formula

SMILES

CN1CCN2C3=C(C(=C2C1=O)O)C(=O)N(C=C3C(=O)OC)CC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C20H17ClFN3O5/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/h3-4,7,9,26H,5-6,8H2,1-2H3

InChIKey

IGYBBLHFUBMHSF-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),3,8-triene-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]+	434.09136	198.5
[M+Na]+	456.07330	211.7
[M-H]-	432.07680	202.2
[M+NH4]+	451.11790	208.9
[M+K]+	472.04724	204.9
[M+H-H2O]+	416.08134	189.1
[M+HCOO]-	478.08228	208.4
[M+CH3COO]-	492.09793	227.6
[M+Na-2H]-	454.05875	196.7
[M]+	433.08353	205.3
[M]-	433.08463	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.09136

198.5

[M+Na]+

456.07330

211.7

[M-H]-

432.07680

202.2

[M+NH4]+

451.11790

208.9

[M+K]+

472.04724

204.9

[M+H-H2O]+

416.08134

189.1

[M+HCOO]-

478.08228

208.4

[M+CH3COO]-

492.09793

227.6

[M+Na-2H]-

454.05875

196.7

[M]+

433.08353

205.3

[M]-

433.08463

205.3

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

Schembl4743539

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe