PubChemLite - Schembl4748622 (C20H19FN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H19FN4O4/c1-22-18(27)13-10-23(2)19(28)14-15(13)25-8-7-24(20(29)16(25)17(14)26)9-11-3-5-12(21)6-4-11/h3-6,10,26H,7-9H2,1-2H3,(H,22,27)

InChIKey

MDZNDVYXAHFKTP-UHFFFAOYSA-N

Compound name

11-[(4-fluorophenyl)methyl]-8-hydroxy-N,5-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]+	399.14632	194.1
[M+Na]+	421.12826	205.2
[M-H]-	397.13176	197.7
[M+NH4]+	416.17286	204.6
[M+K]+	437.10220	198.7
[M+H-H2O]+	381.13630	183.9
[M+HCOO]-	443.13724	209.5
[M+CH3COO]-	457.15289	225.9
[M+Na-2H]-	419.11371	194.0
[M]+	398.13849	196.2
[M]-	398.13959	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.14632

194.1

[M+Na]+

421.12826

205.2

[M-H]-

397.13176

197.7

[M+NH4]+

416.17286

204.6

[M+K]+

437.10220

198.7

[M+H-H2O]+

381.13630

183.9

[M+HCOO]-

443.13724

209.5

[M+CH3COO]-

457.15289

225.9

[M+Na-2H]-

419.11371

194.0

[M]+

398.13849

196.2

[M]-

398.13959

196.2

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

Schembl4748622

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe