PubChemLite - 4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-(tetrahydrofuran-2-ylmethyl)benzamide (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)NCC5CCCO5)Cl

InChI

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

InChIKey

FTNQMODGZPGNEO-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-(oxolan-2-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]+	628.07798	230.8
[M+Na]+	650.05992	240.4
[M-H]-	626.06342	244.1
[M+NH4]+	645.10452	237.2
[M+K]+	666.03386	227.6
[M+H-H2O]+	610.06796	228.3
[M+HCOO]-	672.06890	238.4
[M+CH3COO]-	686.08455	239.2
[M+Na-2H]-	648.04537	228.4
[M]+	627.07015	255.9
[M]-	627.07125	255.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.07798

230.8

[M+Na]+

650.05992

240.4

[M-H]-

626.06342

244.1

[M+NH4]+

645.10452

237.2

[M+K]+

666.03386

227.6

[M+H-H2O]+

610.06796

228.3

[M+HCOO]-

672.06890

238.4

[M+CH3COO]-

686.08455

239.2

[M+Na-2H]-

648.04537

228.4

[M]+

627.07015

255.9

[M]-

627.07125

255.9

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-(tetrahydrofuran-2-ylmethyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe