CID 135521759

Brn 4765525

Structural Information

Molecular Formula
C25H21N3O2S
SMILES
C1=CC=C(C=C1)C(=O)CC2N(NC(=NC3=CC=CC=C3)S2)/C=C/C(=O)C4=CC=CC=C4
InChI
InChI=1S/C25H21N3O2S/c29-22(19-10-4-1-5-11-19)16-17-28-24(18-23(30)20-12-6-2-7-13-20)31-25(27-28)26-21-14-8-3-9-15-21/h1-17,24H,18H2,(H,26,27)/b17-16+
InChIKey
DOLWAEJRWYRIQO-WUKNDPDISA-N
Compound name
(E)-3-(2-phenacyl-5-phenylimino-1,3,4-thiadiazolidin-3-yl)-1-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.13544 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.14272 200.7
[M+Na]+ 450.12466 213.4
[M+NH4]+ 445.16926 207.1
[M+K]+ 466.09860 204.8
[M-H]- 426.12816 207.2
[M+Na-2H]- 448.11011 210.3
[M]+ 427.13489 204.6
[M]- 427.13599 204.6
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.