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 197.5
[M+Na]+ 467.12945 196.3
[M-H]- 443.13295 201.0
[M+NH4]+ 462.17405 204.2
[M+K]+ 483.10339 189.4
[M+H-H2O]+ 427.13749 187.0
[M+HCOO]- 489.13843 211.3
[M+CH3COO]- 503.15408 237.5
[M+Na-2H]- 465.11490 199.9
[M]+ 444.13968 194.0
[M]- 444.14078 194.0
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.