PubChemLite - Schembl2834521 (C25H20FN3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)OC(=C3C(=O)NC)C4=CC=C(C=C4)F)OCC5=CSC=N5

InChI

InChI=1S/C25H20FN3O4S/c1-13-22(14(2)33-29-13)18-9-21-19(8-20(18)31-10-17-11-34-12-28-17)23(25(30)27-3)24(32-21)15-4-6-16(26)7-5-15/h4-9,11-12H,10H2,1-3H3,(H,27,30)

InChIKey

RNQJWCFIUMUAMC-UHFFFAOYSA-N

Compound name

6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-N-methyl-5-(1,3-thiazol-4-ylmethoxy)-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]+	478.12312	213.0
[M+Na]+	500.10506	226.0
[M-H]-	476.10856	228.3
[M+NH4]+	495.14966	223.3
[M+K]+	516.07900	222.7
[M+H-H2O]+	460.11310	206.3
[M+HCOO]-	522.11404	232.4
[M+CH3COO]-	536.12969	224.6
[M+Na-2H]-	498.09051	208.9
[M]+	477.11529	225.4
[M]-	477.11639	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.12312

213.0

[M+Na]+

500.10506

226.0

[M-H]-

476.10856

228.3

[M+NH4]+

495.14966

223.3

[M+K]+

516.07900

222.7

[M+H-H2O]+

460.11310

206.3

[M+HCOO]-

522.11404

232.4

[M+CH3COO]-

536.12969

224.6

[M+Na-2H]-

498.09051

208.9

[M]+

477.11529

225.4

[M]-

477.11639

225.4

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

Schembl2834521

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe