CID 218014

Piperazine, 1-methyl-4-(3-phenyl-1-(2-thienyl)propyl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C18H24N2S
SMILES
CN1CCN(CC1)C(CCC2=CC=CC=C2)C3=CC=CS3
InChI
InChI=1S/C18H24N2S/c1-19-11-13-20(14-12-19)17(18-8-5-15-21-18)10-9-16-6-3-2-4-7-16/h2-8,15,17H,9-14H2,1H3
InChIKey
VGKBGMFXLRLXFJ-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-phenyl-1-thiophen-2-ylpropyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.16602 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17330 171.6
[M+Na]+ 323.15524 176.2
[M-H]- 299.15874 177.6
[M+NH4]+ 318.19984 185.9
[M+K]+ 339.12918 171.1
[M+H-H2O]+ 283.16328 162.3
[M+HCOO]- 345.16422 184.2
[M+CH3COO]- 359.17987 181.1
[M+Na-2H]- 321.14069 169.4
[M]+ 300.16547 169.3
[M]- 300.16657 169.3
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.