CID 3079385

2-(2-(4-((4-chlorophenyl)-2-pyridylmethoxy)-1-piperidyl)ethylthio)benzoxazole fumarate

Structural Information

Molecular Formula
C26H26ClN3O2S
SMILES
C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCSC4=NC5=CC=CC=C5O4
InChI
InChI=1S/C26H26ClN3O2S/c27-20-10-8-19(9-11-20)25(23-6-3-4-14-28-23)31-21-12-15-30(16-13-21)17-18-33-26-29-22-5-1-2-7-24(22)32-26/h1-11,14,21,25H,12-13,15-18H2
InChIKey
LUICXPDJHTWLBY-UHFFFAOYSA-N
Compound name
2-[2-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]ethylsulfanyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

479.14343 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.15071 211.5
[M+Na]+ 502.13265 218.3
[M-H]- 478.13615 220.7
[M+NH4]+ 497.17725 217.1
[M+K]+ 518.10659 211.3
[M+H-H2O]+ 462.14069 199.9
[M+HCOO]- 524.14163 217.4
[M+CH3COO]- 538.15728 218.6
[M+Na-2H]- 500.11810 210.2
[M]+ 479.14288 215.8
[M]- 479.14398 215.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe