PubChemLite - Smp-986 (C27H26F3N3O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N2C(C3=CC=CC=C3NC2=O)C4=CC=CC=C4)CC5=CC(=CC=C5)OC(F)(F)F

InChI

InChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34)

InChIKey

IJUMFEAYOMCXAQ-UHFFFAOYSA-N

Compound name

4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-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]+	482.20500	220.8
[M+Na]+	504.18694	224.8
[M-H]-	480.19044	223.0
[M+NH4]+	499.23154	222.9
[M+K]+	520.16088	215.2
[M+H-H2O]+	464.19498	203.8
[M+HCOO]-	526.19592	225.1
[M+CH3COO]-	540.21157	224.1
[M+Na-2H]-	502.17239	219.2
[M]+	481.19717	210.1
[M]-	481.19827	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.20500

220.8

[M+Na]+

504.18694

224.8

[M-H]-

480.19044

223.0

[M+NH4]+

499.23154

222.9

[M+K]+

520.16088

215.2

[M+H-H2O]+

464.19498

203.8

[M+HCOO]-

526.19592

225.1

[M+CH3COO]-

540.21157

224.1

[M+Na-2H]-

502.17239

219.2

[M]+

481.19717

210.1

[M]-

481.19827

210.1

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

Smp-986

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe