PubChemLite - 4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-(2-hydroxyethyl)benzamide (C25H23BrClN5O3S)

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)NCCO)Cl

InChI

InChI=1S/C25H23BrClN5O3S/c1-2-15-8-10-21(18-6-4-3-5-17(15)18)32-24(26)30-31-25(32)36-14-22(34)29-20-9-7-16(13-19(20)27)23(35)28-11-12-33/h3-10,13,33H,2,11-12,14H2,1H3,(H,28,35)(H,29,34)

InChIKey

VVLGNMWYMRMFGF-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-hydroxyethyl)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]+	588.04665	215.2
[M+Na]+	610.02859	225.9
[M-H]-	586.03209	223.9
[M+NH4]+	605.07319	222.3
[M+K]+	626.00253	210.6
[M+H-H2O]+	570.03663	212.3
[M+HCOO]-	632.03757	223.5
[M+CH3COO]-	646.05322	224.1
[M+Na-2H]-	608.01404	216.5
[M]+	587.03882	241.1
[M]-	587.03992	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.04665

215.2

[M+Na]+

610.02859

225.9

[M-H]-

586.03209

223.9

[M+NH4]+

605.07319

222.3

[M+K]+

626.00253

210.6

[M+H-H2O]+

570.03663

212.3

[M+HCOO]-

632.03757

223.5

[M+CH3COO]-

646.05322

224.1

[M+Na-2H]-

608.01404

216.5

[M]+

587.03882

241.1

[M]-

587.03992

241.1

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-hydroxyethyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe