PubChemLite - Schembl4693181 (C23H20ClFN4O3)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C1N3CCN(C(=O)C3=C2O)CC4=CN=CC=C4)CC5=CC(=C(C=C5)F)Cl

InChI

InChI=1S/C23H20ClFN4O3/c24-16-10-14(3-4-17(16)25)12-27-7-5-18-19(22(27)31)21(30)20-23(32)28(8-9-29(18)20)13-15-2-1-6-26-11-15/h1-4,6,10-11,30H,5,7-9,12-13H2

InChIKey

HEWISWWUZMOKNV-UHFFFAOYSA-N

Compound name

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

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]+	455.12808	210.9
[M+Na]+	477.11002	220.4
[M-H]-	453.11352	214.3
[M+NH4]+	472.15462	217.8
[M+K]+	493.08396	211.2
[M+H-H2O]+	437.11806	198.0
[M+HCOO]-	499.11900	215.6
[M+CH3COO]-	513.13465	217.3
[M+Na-2H]-	475.09547	207.5
[M]+	454.12025	210.2
[M]-	454.12135	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.12808

210.9

[M+Na]+

477.11002

220.4

[M-H]-

453.11352

214.3

[M+NH4]+

472.15462

217.8

[M+K]+

493.08396

211.2

[M+H-H2O]+

437.11806

198.0

[M+HCOO]-

499.11900

215.6

[M+CH3COO]-

513.13465

217.3

[M+Na-2H]-

475.09547

207.5

[M]+

454.12025

210.2

[M]-

454.12135

210.2

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

Schembl4693181

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe