CID 9682619

Piperonal, 4,4'-(1,4-piperazinediyl)bis(3-thiosemicarbazone)

Structural Information

Molecular Formula
C22H24N8O4S2
SMILES
C1N(CCN(C1)NC(=S)N/N=C/C2=CC3=C(OCO3)C=C2)NC(=S)N/N=C/C4=CC5=C(OCO5)C=C4
InChI
InChI=1S/C22H24N8O4S2/c35-21(25-23-11-15-1-3-17-19(9-15)33-13-31-17)27-29-5-7-30(8-6-29)28-22(36)26-24-12-16-2-4-18-20(10-16)34-14-32-18/h1-4,9-12H,5-8,13-14H2,(H2,25,27,35)(H2,26,28,36)/b23-11+,24-12+
InChIKey
WXDKHFURGTVWSL-ASIDMNOUSA-N
Compound name
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-[4-[[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamothioylamino]piperazin-1-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.13617 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.14345 215.7
[M+Na]+ 551.12539 220.4
[M+NH4]+ 546.16999 220.0
[M+K]+ 567.09933 217.0
[M-H]- 527.12889 226.0
[M+Na-2H]- 549.11084 217.4
[M]+ 528.13562 219.5
[M]- 528.13672 219.5
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.