CID 3063102

1,4-bis(2-imidazolinylthioacetyl)piperazine

Structural Information

Molecular Formula
C14H22N6O2S2
SMILES
C1CN=C(N1)SCC(=O)N2CCN(CC2)C(=O)CSC3=NCCN3
InChI
InChI=1S/C14H22N6O2S2/c21-11(9-23-13-15-1-2-16-13)19-5-7-20(8-6-19)12(22)10-24-14-17-3-4-18-14/h1-10H2,(H,15,16)(H,17,18)
InChIKey
RFUCJNNNVWXGLF-UHFFFAOYSA-N
Compound name
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-[4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.12457 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.13185 181.2
[M+Na]+ 393.11379 186.0
[M-H]- 369.11729 180.3
[M+NH4]+ 388.15839 188.6
[M+K]+ 409.08773 180.9
[M+H-H2O]+ 353.12183 173.4
[M+HCOO]- 415.12277 180.8
[M+CH3COO]- 429.13842 187.0
[M+Na-2H]- 391.09924 173.6
[M]+ 370.12402 176.7
[M]- 370.12512 176.7
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

No patent data available for this compound.