PubChemLite - Schembl2840389 (C23H18FN3O5)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=C1C=C(C(=C2)CN3CC(=C(C3=O)C#N)O)OC)C4=CC=C(C=C4)F

InChI

InChI=1S/C23H18FN3O5/c1-26-22(29)20-15-8-18(31-2)13(10-27-11-17(28)16(9-25)23(27)30)7-19(15)32-21(20)12-3-5-14(24)6-4-12/h3-8,28H,10-11H2,1-2H3,(H,26,29)

InChIKey

UOSSQFCQDKNQPD-UHFFFAOYSA-N

Compound name

6-[(4-cyano-3-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-2-(4-fluorophenyl)-5-methoxy-N-methyl-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]+	436.13033	204.7
[M+Na]+	458.11227	216.7
[M-H]-	434.11577	211.2
[M+NH4]+	453.15687	213.9
[M+K]+	474.08621	209.9
[M+H-H2O]+	418.12031	189.2
[M+HCOO]-	480.12125	220.9
[M+CH3COO]-	494.13690	238.0
[M+Na-2H]-	456.09772	201.1
[M]+	435.12250	204.1
[M]-	435.12360	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.13033

204.7

[M+Na]+

458.11227

216.7

[M-H]-

434.11577

211.2

[M+NH4]+

453.15687

213.9

[M+K]+

474.08621

209.9

[M+H-H2O]+

418.12031

189.2

[M+HCOO]-

480.12125

220.9

[M+CH3COO]-

494.13690

238.0

[M+Na-2H]-

456.09772

201.1

[M]+

435.12250

204.1

[M]-

435.12360

204.1

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

Schembl2840389

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe