CID 3079385

125602-49-5

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

4
Patents

479.14343 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.150706 211.5
[M+Na]+ 502.132648 218.3
[M-H]- 478.136154 220.7
[M+NH4]+ 497.177253 217.1
[M+K]+ 518.106588 211.3
[M+H-H2O]+ 462.140690 199.9
[M+HCOO]- 524.141631 217.4
[M+CH3COO]- 538.157281 218.6
[M+Na-2H]- 500.118096 210.2
[M]+ 479.14288142 215.8
[M]- 479.14397858 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