PubChemLite - 4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-(4-piperidylmethyl)benzamide (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)NCC5CCNCC5)Cl

InChI

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

InChIKey

NYJDBVCPUHHZTA-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(piperidin-4-ylmethyl)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]+	641.10958	226.0
[M+Na]+	663.09152	233.6
[M-H]-	639.09502	234.9
[M+NH4]+	658.13612	229.1
[M+K]+	679.06546	217.8
[M+H-H2O]+	623.09956	222.2
[M+HCOO]-	685.10050	229.2
[M+CH3COO]-	699.11615	232.3
[M+Na-2H]-	661.07697	225.5
[M]+	640.10175	246.2
[M]-	640.10285	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.10958

226.0

[M+Na]+

663.09152

233.6

[M-H]-

639.09502

234.9

[M+NH4]+

658.13612

229.1

[M+K]+

679.06546

217.8

[M+H-H2O]+

623.09956

222.2

[M+HCOO]-

685.10050

229.2

[M+CH3COO]-

699.11615

232.3

[M+Na-2H]-

661.07697

225.5

[M]+

640.10175

246.2

[M]-

640.10285

246.2

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

4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-(4-piperidylmethyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe