PubChemLite - Schembl2836462 (C23H21FN2O5)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)C4=NOC(=C4)CO

InChI

InChI=1S/C23H21FN2O5/c1-12(2)29-19-10-17-20(9-16(19)18-8-15(11-27)31-26-18)30-22(21(17)23(28)25-3)13-4-6-14(24)7-5-13/h4-10,12,27H,11H2,1-3H3,(H,25,28)

InChIKey

CIQUWSWULWNRSM-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-6-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-N-methyl-5-propan-2-yloxy-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]+	425.15074	201.1
[M+Na]+	447.13268	210.2
[M-H]-	423.13618	211.3
[M+NH4]+	442.17728	210.9
[M+K]+	463.10662	208.0
[M+H-H2O]+	407.14072	192.7
[M+HCOO]-	469.14166	220.7
[M+CH3COO]-	483.15731	228.6
[M+Na-2H]-	445.11813	199.5
[M]+	424.14291	208.3
[M]-	424.14401	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.15074

201.1

[M+Na]+

447.13268

210.2

[M-H]-

423.13618

211.3

[M+NH4]+

442.17728

210.9

[M+K]+

463.10662

208.0

[M+H-H2O]+

407.14072

192.7

[M+HCOO]-

469.14166

220.7

[M+CH3COO]-

483.15731

228.6

[M+Na-2H]-

445.11813

199.5

[M]+

424.14291

208.3

[M]-

424.14401

208.3

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

Schembl2836462

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe