Snap-94847 (C29H32F2N2O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)C(C)C)C2CCN(CC2)CC3=CC=C(C=C3)OC4=CC(=C(C=C4)F)F

InChI

InChI=1S/C29H32F2N2O2/c1-19(2)29(34)32-23-7-4-20(3)26(16-23)22-12-14-33(15-13-22)18-21-5-8-24(9-6-21)35-25-10-11-27(30)28(31)17-25/h4-11,16-17,19,22H,12-15,18H2,1-3H3,(H,32,34)

InChIKey

VMLZFUVIKCGATC-UHFFFAOYSA-N

Compound name

N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide

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]+	479.250476	220.9
[M+Na]+	501.232418	224.3
[M-H]-	477.235924	228.2
[M+NH4]+	496.277023	225.9
[M+K]+	517.206358	217.3
[M+H-H2O]+	461.240460	206.4
[M+HCOO]-	523.241401	234.0
[M+CH3COO]-	537.257051	243.8
[M+Na-2H]-	499.217866	215.2
[M]+	478.24265142	216.1
[M]-	478.24374858	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.250476

220.9

[M+Na]+

501.232418

224.3

[M-H]-

477.235924

228.2

[M+NH4]+

496.277023

225.9

[M+K]+

517.206358

217.3

[M+H-H2O]+

461.240460

206.4

[M+HCOO]-

523.241401

234.0

[M+CH3COO]-

537.257051

243.8

[M+Na-2H]-

499.217866

215.2

[M]+

478.24265142

216.1

[M]-

478.24374858

216.1

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

Snap-94847

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe