PubChemLite - Benzamide, n-[2-[[[1-[(2,3-dihydro-1h-inden-5-yl)methyl]-4-piperidinyl]methyl]amino]-2-oxoethyl]-3-[(trifluoromethyl)thio]- (C26H30F3N3O2S)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C1)C=C(C=C2)CN3CCC(CC3)CNC(=O)CNC(=O)C4=CC(=CC=C4)SC(F)(F)F

InChI

InChI=1S/C26H30F3N3O2S/c27-26(28,29)35-23-6-2-5-22(14-23)25(34)31-16-24(33)30-15-18-9-11-32(12-10-18)17-19-7-8-20-3-1-4-21(20)13-19/h2,5-8,13-14,18H,1,3-4,9-12,15-17H2,(H,30,33)(H,31,34)

InChIKey

UHRUAGRMUZXZSS-UHFFFAOYSA-N

Compound name

N-[2-[[1-(2,3-dihydro-1H-inden-5-ylmethyl)piperidin-4-yl]methylamino]-2-oxoethyl]-3-(trifluoromethylsulfanyl)benzamide

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]+	506.20836	216.7
[M+Na]+	528.19030	218.1
[M-H]-	504.19380	219.6
[M+NH4]+	523.23490	223.8
[M+K]+	544.16424	211.1
[M+H-H2O]+	488.19834	204.9
[M+HCOO]-	550.19928	223.1
[M+CH3COO]-	564.21493	242.6
[M+Na-2H]-	526.17575	212.8
[M]+	505.20053	210.8
[M]-	505.20163	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.20836

216.7

[M+Na]+

528.19030

218.1

[M-H]-

504.19380

219.6

[M+NH4]+

523.23490

223.8

[M+K]+

544.16424

211.1

[M+H-H2O]+

488.19834

204.9

[M+HCOO]-

550.19928

223.1

[M+CH3COO]-

564.21493

242.6

[M+Na-2H]-

526.17575

212.8

[M]+

505.20053

210.8

[M]-

505.20163

210.8

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

Benzamide, n-[2-[[[1-[(2,3-dihydro-1h-inden-5-yl)methyl]-4-piperidinyl]methyl]amino]-2-oxoethyl]-3-[(trifluoromethyl)thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe