CID 9570975

2,11-dodecadione, 2,11-bis(4-phenyl-3-thiosemicarbazone)

Structural Information

Molecular Formula
C26H36N6S2
SMILES
C/C(=N\NC(=S)NC1=CC=CC=C1)/CCCCCCCC/C(=N/NC(=S)NC2=CC=CC=C2)/C
InChI
InChI=1S/C26H36N6S2/c1-21(29-31-25(33)27-23-17-11-7-12-18-23)15-9-5-3-4-6-10-16-22(2)30-32-26(34)28-24-19-13-8-14-20-24/h7-8,11-14,17-20H,3-6,9-10,15-16H2,1-2H3,(H2,27,31,33)(H2,28,32,34)/b29-21+,30-22+
InChIKey
GNAMKLXWRKLMTK-VFIVCBTMSA-N
Compound name
1-phenyl-3-[(E)-[(11E)-11-(phenylcarbamothioylhydrazinylidene)dodecan-2-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.2443 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.25158 215.2
[M+Na]+ 519.23352 219.1
[M+NH4]+ 514.27812 220.0
[M+K]+ 535.20746 208.5
[M-H]- 495.23702 221.0
[M+Na-2H]- 517.21897 221.3
[M]+ 496.24375 217.6
[M]- 496.24485 217.6
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.