CID 3343333

1,1'-adipoylbis(4-phenyl-3-thiosemicarbazide)

Structural Information

Molecular Formula
C20H24N6O2S2
SMILES
C1=CC=C(C=C1)NC(=S)NNC(=O)CCCCC(=O)NNC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C20H24N6O2S2/c27-17(23-25-19(29)21-15-9-3-1-4-10-15)13-7-8-14-18(28)24-26-20(30)22-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,23,27)(H,24,28)(H2,21,25,29)(H2,22,26,30)
InChIKey
BRXRGPSNUAJCJG-UHFFFAOYSA-N
Compound name
1-[[6-oxo-6-[2-(phenylcarbamothioyl)hydrazinyl]hexanoyl]amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.14023 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.14751 195.8
[M+Na]+ 467.12945 199.0
[M+NH4]+ 462.17405 199.9
[M+K]+ 483.10339 191.4
[M-H]- 443.13295 199.9
[M+Na-2H]- 465.11490 201.4
[M]+ 444.13968 197.5
[M]- 444.14078 197.5
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.