PubChemLite - Schembl4746117 (C19H16ClFN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H16ClFN4O4/c1-23-4-5-25-14-10(17(22)27)8-24(7-9-2-3-12(21)11(20)6-9)18(28)13(14)16(26)15(25)19(23)29/h2-3,6,8,26H,4-5,7H2,1H3,(H2,22,27)

InChIKey

AYRUUNFOOHZVQO-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-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]+	419.09168	196.4
[M+Na]+	441.07362	209.4
[M-H]-	417.07712	199.8
[M+NH4]+	436.11822	207.0
[M+K]+	457.04756	201.8
[M+H-H2O]+	401.08166	187.3
[M+HCOO]-	463.08260	207.0
[M+CH3COO]-	477.09825	205.8
[M+Na-2H]-	439.05907	194.8
[M]+	418.08385	200.1
[M]-	418.08495	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.09168

196.4

[M+Na]+

441.07362

209.4

[M-H]-

417.07712

199.8

[M+NH4]+

436.11822

207.0

[M+K]+

457.04756

201.8

[M+H-H2O]+

401.08166

187.3

[M+HCOO]-

463.08260

207.0

[M+CH3COO]-

477.09825

205.8

[M+Na-2H]-

439.05907

194.8

[M]+

418.08385

200.1

[M]-

418.08495

200.1

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

Schembl4746117

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe