PubChemLite - 3-bromo-4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (C23H18Br2N4O3S)

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)O)Br

InChI

InChI=1S/C23H18Br2N4O3S/c1-2-13-8-10-19(16-6-4-3-5-15(13)16)29-22(25)27-28-23(29)33-12-20(30)26-18-9-7-14(21(31)32)11-17(18)24/h3-11H,2,12H2,1H3,(H,26,30)(H,31,32)

InChIKey

NDRLYTOPDWDIIN-UHFFFAOYSA-N

Compound name

3-bromo-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

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]+	588.95394	187.7
[M+Na]+	610.93588	197.6
[M-H]-	586.93938	196.6
[M+NH4]+	605.98048	196.5
[M+K]+	626.90982	181.6
[M+H-H2O]+	570.94392	194.4
[M+HCOO]-	632.94486	196.6
[M+CH3COO]-	646.96051	197.9
[M+Na-2H]-	608.92133	190.2
[M]+	587.94611	225.8
[M]-	587.94721	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.95394

187.7

[M+Na]+

610.93588

197.6

[M-H]-

586.93938

196.6

[M+NH4]+

605.98048

196.5

[M+K]+

626.90982

181.6

[M+H-H2O]+

570.94392

194.4

[M+HCOO]-

632.94486

196.6

[M+CH3COO]-

646.96051

197.9

[M+Na-2H]-

608.92133

190.2

[M]+

587.94611

225.8

[M]-

587.94721

225.8

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

3-bromo-4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe