PubChemLite - 2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]-n-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]acetamide (C28H27BrClN5O3S)

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)O)Cl

InChI

InChI=1S/C28H27BrClN5O3S/c1-2-17-8-10-24(21-6-4-3-5-20(17)21)35-27(29)32-33-28(35)39-16-25(37)31-23-9-7-18(15-22(23)30)26(38)34-13-11-19(36)12-14-34/h3-10,15,19,36H,2,11-14,16H2,1H3,(H,31,37)

InChIKey

MHSQCXFJFIVDQF-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]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]+	628.07798	224.9
[M+Na]+	650.05992	234.2
[M-H]-	626.06342	234.5
[M+NH4]+	645.10452	229.0
[M+K]+	666.03386	219.6
[M+H-H2O]+	610.06796	221.7
[M+HCOO]-	672.06890	227.5
[M+CH3COO]-	686.08455	232.1
[M+Na-2H]-	648.04537	223.0
[M]+	627.07015	246.9
[M]-	627.07125	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.07798

224.9

[M+Na]+

650.05992

234.2

[M-H]-

626.06342

234.5

[M+NH4]+

645.10452

229.0

[M+K]+

666.03386

219.6

[M+H-H2O]+

610.06796

221.7

[M+HCOO]-

672.06890

227.5

[M+CH3COO]-

686.08455

232.1

[M+Na-2H]-

648.04537

223.0

[M]+

627.07015

246.9

[M]-

627.07125

246.9

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

2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]-n-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe