CID 465587

Chembl159049

Structural Information

Molecular Formula
C22H22ClNO2
SMILES
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CC#CC3(CO3)C4=CC=CC=C4
InChI
InChI=1S/C22H22ClNO2/c23-20-9-7-18(8-10-20)21(25)12-15-24(16-13-21)14-4-11-22(17-26-22)19-5-2-1-3-6-19/h1-3,5-10,25H,12-17H2
InChIKey
HTPBKUNOJQBIMZ-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1-[3-(2-phenyloxiran-2-yl)prop-2-ynyl]piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

367.1339 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14118 180.4
[M+Na]+ 390.12312 195.7
[M-H]- 366.12662 189.0
[M+NH4]+ 385.16772 189.6
[M+K]+ 406.09706 184.6
[M+H-H2O]+ 350.13116 168.9
[M+HCOO]- 412.13210 189.1
[M+CH3COO]- 426.14775 189.8
[M+Na-2H]- 388.10857 185.0
[M]+ 367.13335 177.9
[M]- 367.13445 177.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.