CID 3076339

N-phenyl-n-(1-(2-phenylethyl)-4-piperidinyl)propanethioamide (e)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C22H28N2S
SMILES
CCC(=S)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H28N2S/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
InChIKey
CNWANTXFMDITNZ-UHFFFAOYSA-N
Compound name
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.19733 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20461 185.5
[M+Na]+ 375.18655 187.6
[M-H]- 351.19005 193.1
[M+NH4]+ 370.23115 197.1
[M+K]+ 391.16049 181.9
[M+H-H2O]+ 335.19459 175.1
[M+HCOO]- 397.19553 198.6
[M+CH3COO]- 411.21118 193.6
[M+Na-2H]- 373.17200 184.4
[M]+ 352.19678 182.7
[M]- 352.19788 182.7
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