PubChemLite - Schembl2863850 (C24H24FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NN1)C)C2=C(C=C3C(=C2)OC(=C3C(=O)NC)C4=CC=C(C=C4)F)OC(C)C

InChI

InChI=1S/C24H24FN3O3/c1-12(2)30-19-11-18-20(10-17(19)21-13(3)27-28-14(21)4)31-23(22(18)24(29)26-5)15-6-8-16(25)9-7-15/h6-12H,1-5H3,(H,26,29)(H,27,28)

InChIKey

QAQXBUJNOWZVAM-UHFFFAOYSA-N

Compound name

6-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-fluorophenyl)-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]+	422.18746	203.3
[M+Na]+	444.16940	213.1
[M-H]-	420.17290	211.8
[M+NH4]+	439.21400	213.7
[M+K]+	460.14334	208.1
[M+H-H2O]+	404.17744	194.1
[M+HCOO]-	466.17838	221.9
[M+CH3COO]-	480.19403	213.2
[M+Na-2H]-	442.15485	199.6
[M]+	421.17963	208.4
[M]-	421.18073	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.18746

203.3

[M+Na]+

444.16940

213.1

[M-H]-

420.17290

211.8

[M+NH4]+

439.21400

213.7

[M+K]+

460.14334

208.1

[M+H-H2O]+

404.17744

194.1

[M+HCOO]-

466.17838

221.9

[M+CH3COO]-

480.19403

213.2

[M+Na-2H]-

442.15485

199.6

[M]+

421.17963

208.4

[M]-

421.18073

208.4

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

Schembl2863850

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe