CID 42469

3-piperidinol, 1-ethyl-, o-ester with diphenylthioacetate, hydrochloride

Structural Information

Molecular Formula
C21H25NOS
SMILES
CCN1CCCC(C1)OC(=S)C(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H25NOS/c1-2-22-15-9-14-19(16-22)23-21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3
InChIKey
UIYWUVBBHRMLOL-UHFFFAOYSA-N
Compound name
O-(1-ethylpiperidin-3-yl) 2,2-diphenylethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.16568 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17296 181.4
[M+Na]+ 362.15490 184.2
[M-H]- 338.15840 187.9
[M+NH4]+ 357.19950 193.1
[M+K]+ 378.12884 178.6
[M+H-H2O]+ 322.16294 171.7
[M+HCOO]- 384.16388 192.6
[M+CH3COO]- 398.17953 189.7
[M+Na-2H]- 360.14035 179.8
[M]+ 339.16513 178.5
[M]- 339.16623 178.5
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