PubChemLite - Biriperone (C24H26FN3O)

Structural Information

Molecular Formula

SMILES

C1CN2CC3=C(CC2CN1CCCC(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N3

InChI

InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2

InChIKey

YCNCIZWAGQTWBI-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-4-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-1-one

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]+	392.21328	195.9
[M+Na]+	414.19522	201.7
[M-H]-	390.19872	197.3
[M+NH4]+	409.23982	206.5
[M+K]+	430.16916	192.6
[M+H-H2O]+	374.20326	183.6
[M+HCOO]-	436.20420	204.9
[M+CH3COO]-	450.21985	202.3
[M+Na-2H]-	412.18067	195.8
[M]+	391.20545	191.0
[M]-	391.20655	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.21328

195.9

[M+Na]+

414.19522

201.7

[M-H]-

390.19872

197.3

[M+NH4]+

409.23982

206.5

[M+K]+

430.16916

192.6

[M+H-H2O]+

374.20326

183.6

[M+HCOO]-

436.20420

204.9

[M+CH3COO]-

450.21985

202.3

[M+Na-2H]-

412.18067

195.8

[M]+

391.20545

191.0

[M]-

391.20655

191.0

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

Biriperone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe