PubChemLite - Acetamide, n-[4-[[4-(aminomethyl)-1-piperidinyl]carbonyl]-2-chlorophenyl]-2-[[5-bromo-4-(4-ethyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]- (C29H30BrClN6O2S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)N5CCC(CC5)CN)Cl

InChI

InChI=1S/C29H30BrClN6O2S/c1-2-19-8-10-25(22-6-4-3-5-21(19)22)37-28(30)34-35-29(37)40-17-26(38)33-24-9-7-20(15-23(24)31)27(39)36-13-11-18(16-32)12-14-36/h3-10,15,18H,2,11-14,16-17,32H2,1H3,(H,33,38)

InChIKey

JLOXIHYCWZROGA-UHFFFAOYSA-N

Compound name

N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-2-chlorophenyl]-2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	641.10958	229.5
[M+Na]+	663.09152	238.2
[M-H]-	639.09502	239.5
[M+NH4]+	658.13612	233.2
[M+K]+	679.06546	222.8
[M+H-H2O]+	623.09956	225.4
[M+HCOO]-	685.10050	233.3
[M+CH3COO]-	699.11615	236.2
[M+Na-2H]-	661.07697	227.4
[M]+	640.10175	250.7
[M]-	640.10285	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.10958

229.5

[M+Na]+

663.09152

238.2

[M-H]-

639.09502

239.5

[M+NH4]+

658.13612

233.2

[M+K]+

679.06546

222.8

[M+H-H2O]+

623.09956

225.4

[M+HCOO]-

685.10050

233.3

[M+CH3COO]-

699.11615

236.2

[M+Na-2H]-

661.07697

227.4

[M]+

640.10175

250.7

[M]-

640.10285

250.7

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

Acetamide, n-[4-[[4-(aminomethyl)-1-piperidinyl]carbonyl]-2-chlorophenyl]-2-[[5-bromo-4-(4-ethyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe