PubChemLite - Schembl7918346 (C25H19FN4O3)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC2=CC=CC=C2O1)NC(=O)NC3=CC(=C(C=C3)NC(=O)C4=CC=CC=C4F)C#N

InChI

InChI=1S/C25H19FN4O3/c1-15(23-13-16-6-2-5-9-22(16)33-23)28-25(32)29-18-10-11-21(17(12-18)14-27)30-24(31)19-7-3-4-8-20(19)26/h2-13,15H,1H3,(H,30,31)(H2,28,29,32)/t15-/m0/s1

InChIKey

WBBZGAPYWDCTBD-HNNXBMFYSA-N

Compound name

N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]-2-cyanophenyl]-2-fluorobenzamide

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]+	443.15138	217.2
[M+Na]+	465.13332	225.3
[M-H]-	441.13682	224.1
[M+NH4]+	460.17792	224.6
[M+K]+	481.10726	218.1
[M+H-H2O]+	425.14136	199.9
[M+HCOO]-	487.14230	235.2
[M+CH3COO]-	501.15795	223.5
[M+Na-2H]-	463.11877	216.5
[M]+	442.14355	212.2
[M]-	442.14465	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.15138

217.2

[M+Na]+

465.13332

225.3

[M-H]-

441.13682

224.1

[M+NH4]+

460.17792

224.6

[M+K]+

481.10726

218.1

[M+H-H2O]+

425.14136

199.9

[M+HCOO]-

487.14230

235.2

[M+CH3COO]-

501.15795

223.5

[M+Na-2H]-

463.11877

216.5

[M]+

442.14355

212.2

[M]-

442.14465

212.2

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

Schembl7918346

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe