CID 60251

Ta 59

Structural Information

Molecular Formula
C17H25NO2S
SMILES
CCOC(=O)C1(CCN(CC1)CCSC)C2=CC=CC=C2
InChI
InChI=1S/C17H25NO2S/c1-3-20-16(19)17(15-7-5-4-6-8-15)9-11-18(12-10-17)13-14-21-2/h4-8H,3,9-14H2,1-2H3
InChIKey
YWPBBVWCVHINNR-UHFFFAOYSA-N
Compound name
ethyl 1-(2-methylsulfanylethyl)-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.1606 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.16788 173.0
[M+Na]+ 330.14982 177.2
[M-H]- 306.15332 176.9
[M+NH4]+ 325.19442 188.6
[M+K]+ 346.12376 173.6
[M+H-H2O]+ 290.15786 165.1
[M+HCOO]- 352.15880 185.4
[M+CH3COO]- 366.17445 202.3
[M+Na-2H]- 328.13527 173.3
[M]+ 307.16005 173.9
[M]- 307.16115 173.9
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

No patent data available for this compound.