PubChemLite - 4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-(2,2-dimethoxyethyl)benzamide (C27H27BrClN5O4S)

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)NCC(OC)OC)Cl

InChI

InChI=1S/C27H27BrClN5O4S/c1-4-16-10-12-22(19-8-6-5-7-18(16)19)34-26(28)32-33-27(34)39-15-23(35)31-21-11-9-17(13-20(21)29)25(36)30-14-24(37-2)38-3/h5-13,24H,4,14-15H2,1-3H3,(H,30,36)(H,31,35)

InChIKey

APJKSGCNDOOTLJ-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-(2,2-dimethoxyethyl)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]+	632.07283	225.2
[M+Na]+	654.05477	234.5
[M-H]-	630.05827	234.8
[M+NH4]+	649.09937	230.9
[M+K]+	670.02871	221.1
[M+H-H2O]+	614.06281	221.7
[M+HCOO]-	676.06375	233.4
[M+CH3COO]-	690.07940	257.9
[M+Na-2H]-	652.04022	225.4
[M]+	631.06500	253.9
[M]-	631.06610	253.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.07283

225.2

[M+Na]+

654.05477

234.5

[M-H]-

630.05827

234.8

[M+NH4]+

649.09937

230.9

[M+K]+

670.02871

221.1

[M+H-H2O]+

614.06281

221.7

[M+HCOO]-

676.06375

233.4

[M+CH3COO]-

690.07940

257.9

[M+Na-2H]-

652.04022

225.4

[M]+

631.06500

253.9

[M]-

631.06610

253.9

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-(2,2-dimethoxyethyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe