CID 3076432

Piperazine, 1-((2-oxo-1-pyrrolidinyl)acetyl)-4-(2-(phenylthio)ethyl)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C18H25N3O2S
SMILES
C1CC(=O)N(C1)CC(=O)N2CCN(CC2)CCSC3=CC=CC=C3
InChI
InChI=1S/C18H25N3O2S/c22-17-7-4-8-21(17)15-18(23)20-11-9-19(10-12-20)13-14-24-16-5-2-1-3-6-16/h1-3,5-6H,4,7-15H2
InChIKey
AEIIUQUMMQGWHT-UHFFFAOYSA-N
Compound name
1-[2-oxo-2-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.16675 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17403 183.1
[M+Na]+ 370.15597 192.9
[M+NH4]+ 365.20057 189.6
[M+K]+ 386.12991 186.0
[M-H]- 346.15947 186.0
[M+Na-2H]- 368.14142 187.7
[M]+ 347.16620 185.4
[M]- 347.16730 185.4
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.