CID 3076339

Propanethioamide, n-phenyl-n-(1-(2-phenylethyl)-4-piperidinyl)-, (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

3
Patents

352.19733 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.204606 185.5
[M+Na]+ 375.186548 187.6
[M-H]- 351.190054 193.1
[M+NH4]+ 370.231153 197.1
[M+K]+ 391.160488 181.9
[M+H-H2O]+ 335.194590 175.1
[M+HCOO]- 397.195531 198.6
[M+CH3COO]- 411.211181 193.6
[M+Na-2H]- 373.171996 184.4
[M]+ 352.19678142 182.7
[M]- 352.19787858 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