PubChemLite - 4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-(2,3-dihydroxypropyl)benzamide (C26H25BrClN5O4S)

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(CO)O)Cl

InChI

InChI=1S/C26H25BrClN5O4S/c1-2-15-8-10-22(19-6-4-3-5-18(15)19)33-25(27)31-32-26(33)38-14-23(36)30-21-9-7-16(11-20(21)28)24(37)29-12-17(35)13-34/h3-11,17,34-35H,2,12-14H2,1H3,(H,29,37)(H,30,36)

InChIKey

HKLRBFJDCPJCIB-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-(2,3-dihydroxypropyl)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]+	618.05718	219.1
[M+Na]+	640.03912	227.8
[M-H]-	616.04262	226.4
[M+NH4]+	635.08372	224.0
[M+K]+	656.01306	213.3
[M+H-H2O]+	600.04716	216.4
[M+HCOO]-	662.04810	224.9
[M+CH3COO]-	676.06375	251.8
[M+Na-2H]-	638.02457	219.4
[M]+	617.04935	244.3
[M]-	617.05045	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.05718

219.1

[M+Na]+

640.03912

227.8

[M-H]-

616.04262

226.4

[M+NH4]+

635.08372

224.0

[M+K]+

656.01306

213.3

[M+H-H2O]+

600.04716

216.4

[M+HCOO]-

662.04810

224.9

[M+CH3COO]-

676.06375

251.8

[M+Na-2H]-

638.02457

219.4

[M]+

617.04935

244.3

[M]-

617.05045

244.3

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-(2,3-dihydroxypropyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe