CID 578531

1,4-bis-(thiobenzoyl)-piperazine

Structural Information

Molecular Formula
C18H18N2S2
SMILES
C1CN(CCN1C(=S)C2=CC=CC=C2)C(=S)C3=CC=CC=C3
InChI
InChI=1S/C18H18N2S2/c21-17(15-7-3-1-4-8-15)19-11-13-20(14-12-19)18(22)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKey
UAECCVTYKLPSEX-UHFFFAOYSA-N
Compound name
[4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

326.09116 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09844 171.8
[M+Na]+ 349.08038 177.1
[M-H]- 325.08388 177.2
[M+NH4]+ 344.12498 183.2
[M+K]+ 365.05432 169.5
[M+H-H2O]+ 309.08842 163.0
[M+HCOO]- 371.08936 177.6
[M+CH3COO]- 385.10501 180.2
[M+Na-2H]- 347.06583 170.3
[M]+ 326.09061 167.4
[M]- 326.09171 167.4
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.