PubChemLite - Schembl4748875 (C19H14ClFN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H14ClFN4O3/c1-23-4-5-25-15-11(7-22)9-24(8-10-2-3-13(21)12(20)6-10)18(27)14(15)17(26)16(25)19(23)28/h2-3,6,9,26H,4-5,8H2,1H3

InChIKey

RPBMTURVPAHWGJ-UHFFFAOYSA-N

Compound name

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-carbonitrile

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]+	401.08113	191.9
[M+Na]+	423.06307	207.3
[M-H]-	399.06657	193.1
[M+NH4]+	418.10767	202.0
[M+K]+	439.03701	196.6
[M+H-H2O]+	383.07111	175.9
[M+HCOO]-	445.07205	199.7
[M+CH3COO]-	459.08770	200.0
[M+Na-2H]-	421.04852	190.7
[M]+	400.07330	190.5
[M]-	400.07440	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.08113

191.9

[M+Na]+

423.06307

207.3

[M-H]-

399.06657

193.1

[M+NH4]+

418.10767

202.0

[M+K]+

439.03701

196.6

[M+H-H2O]+

383.07111

175.9

[M+HCOO]-

445.07205

199.7

[M+CH3COO]-

459.08770

200.0

[M+Na-2H]-

421.04852

190.7

[M]+

400.07330

190.5

[M]-

400.07440

190.5

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

Schembl4748875

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe