PubChemLite - Schembl3036438 (C27H32Cl2FN3O2)

Structural Information

Molecular Formula

SMILES

CN1CC(CC1=O)C(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C27H32Cl2FN3O2/c1-31-18-21(16-26(31)34)27(35)33(23-7-8-24(28)25(29)17-23)12-2-11-32-13-9-20(10-14-32)15-19-3-5-22(30)6-4-19/h3-8,17,20-21H,2,9-16,18H2,1H3

InChIKey

MTFQBYPFEMFFPR-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methyl-5-oxopyrrolidine-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]+	520.19283	227.2
[M+Na]+	542.17477	231.2
[M-H]-	518.17827	234.7
[M+NH4]+	537.21937	233.4
[M+K]+	558.14871	223.2
[M+H-H2O]+	502.18281	214.5
[M+HCOO]-	564.18375	231.0
[M+CH3COO]-	578.19940	246.7
[M+Na-2H]-	540.16022	217.9
[M]+	519.18500	226.7
[M]-	519.18610	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.19283

227.2

[M+Na]+

542.17477

231.2

[M-H]-

518.17827

234.7

[M+NH4]+

537.21937

233.4

[M+K]+

558.14871

223.2

[M+H-H2O]+

502.18281

214.5

[M+HCOO]-

564.18375

231.0

[M+CH3COO]-

578.19940

246.7

[M+Na-2H]-

540.16022

217.9

[M]+

519.18500

226.7

[M]-

519.18610

226.7

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

Schembl3036438

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe