PubChemLite - Schembl2856928 (C25H24ClFN4O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=NN(C=C3Cl)C)N4CCOCC4)C5=CC=C(C=C5)F

InChI

InChI=1S/C25H24ClFN4O4/c1-28-25(32)23-17-11-22(34-14-19-18(26)13-30(2)29-19)20(31-7-9-33-10-8-31)12-21(17)35-24(23)15-3-5-16(27)6-4-15/h3-6,11-13H,7-10,14H2,1-2H3,(H,28,32)

InChIKey

CLGQNPZICLRLNY-UHFFFAOYSA-N

Compound name

5-[(4-chloro-1-methylpyrazol-3-yl)methoxy]-2-(4-fluorophenyl)-N-methyl-6-morpholin-4-yl-1-benzofuran-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]+	499.15428	219.9
[M+Na]+	521.13622	228.8
[M-H]-	497.13972	230.7
[M+NH4]+	516.18082	225.0
[M+K]+	537.11016	224.0
[M+H-H2O]+	481.14426	208.4
[M+HCOO]-	543.14520	230.5
[M+CH3COO]-	557.16085	227.9
[M+Na-2H]-	519.12167	215.5
[M]+	498.14645	225.5
[M]-	498.14755	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.15428

219.9

[M+Na]+

521.13622

228.8

[M-H]-

497.13972

230.7

[M+NH4]+

516.18082

225.0

[M+K]+

537.11016

224.0

[M+H-H2O]+

481.14426

208.4

[M+HCOO]-

543.14520

230.5

[M+CH3COO]-

557.16085

227.9

[M+Na-2H]-

519.12167

215.5

[M]+

498.14645

225.5

[M]-

498.14755

225.5

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

Schembl2856928

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe