PubChemLite - Schembl2843823 (C25H27FN4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1CCOC2=C(C=C3C(=C2)C(=C(O3)C4=CC=C(C=C4)F)C(=O)NC)N(C)S(=O)(=O)C)C

InChI

InChI=1S/C25H27FN4O5S/c1-15-12-16(2)30(28-15)10-11-34-22-13-19-21(14-20(22)29(4)36(5,32)33)35-24(23(19)25(31)27-3)17-6-8-18(26)9-7-17/h6-9,12-14H,10-11H2,1-5H3,(H,27,31)

InChIKey

DQHKJBVWGDXEQN-UHFFFAOYSA-N

Compound name

5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-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]+	515.17592	224.7
[M+Na]+	537.15786	234.1
[M-H]-	513.16136	235.8
[M+NH4]+	532.20246	232.7
[M+K]+	553.13180	231.3
[M+H-H2O]+	497.16590	215.9
[M+HCOO]-	559.16684	241.2
[M+CH3COO]-	573.18249	250.0
[M+Na-2H]-	535.14331	222.6
[M]+	514.16809	236.2
[M]-	514.16919	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.17592

224.7

[M+Na]+

537.15786

234.1

[M-H]-

513.16136

235.8

[M+NH4]+

532.20246

232.7

[M+K]+

553.13180

231.3

[M+H-H2O]+

497.16590

215.9

[M+HCOO]-

559.16684

241.2

[M+CH3COO]-

573.18249

250.0

[M+Na-2H]-

535.14331

222.6

[M]+

514.16809

236.2

[M]-

514.16919

236.2

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

Schembl2843823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe