PubChemLite - Schembl4745430 (C20H18ClFN4O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CN(C(=O)C2=C1N3CCN(C(=O)C3=C2O)C)CC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C20H18ClFN4O4/c1-23-18(28)11-9-25(8-10-3-4-13(22)12(21)7-10)19(29)14-15(11)26-6-5-24(2)20(30)16(26)17(14)27/h3-4,7,9,27H,5-6,8H2,1-2H3,(H,23,28)

InChIKey

JVWACMYHSPYSEK-UHFFFAOYSA-N

Compound name

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

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]+	433.10735	200.5
[M+Na]+	455.08929	213.0
[M-H]-	431.09279	204.2
[M+NH4]+	450.13389	210.7
[M+K]+	471.06323	205.5
[M+H-H2O]+	415.09733	191.0
[M+HCOO]-	477.09827	211.3
[M+CH3COO]-	491.11392	230.7
[M+Na-2H]-	453.07474	199.2
[M]+	432.09952	205.3
[M]-	432.10062	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.10735

200.5

[M+Na]+

455.08929

213.0

[M-H]-

431.09279

204.2

[M+NH4]+

450.13389

210.7

[M+K]+

471.06323

205.5

[M+H-H2O]+

415.09733

191.0

[M+HCOO]-

477.09827

211.3

[M+CH3COO]-

491.11392

230.7

[M+Na-2H]-

453.07474

199.2

[M]+

432.09952

205.3

[M]-

432.10062

205.3

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

Schembl4745430

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe