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 212.9
[M+Na]+ 551.12539 215.5
[M-H]- 527.12889 224.5
[M+NH4]+ 546.16999 216.3
[M+K]+ 567.09933 214.7
[M+H-H2O]+ 511.13343 206.2
[M+HCOO]- 573.13437 223.2
[M+CH3COO]- 587.15002 219.0
[M+Na-2H]- 549.11084 217.7
[M]+ 528.13562 213.9
[M]- 528.13672 213.9
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.