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 203.2
[M+Na]+ 450.12466 207.4
[M-H]- 426.12816 212.4
[M+NH4]+ 445.16926 211.0
[M+K]+ 466.09860 199.3
[M+H-H2O]+ 410.13270 192.3
[M+HCOO]- 472.13364 217.2
[M+CH3COO]- 486.14929 210.5
[M+Na-2H]- 448.11011 200.6
[M]+ 427.13489 200.9
[M]- 427.13599 200.9
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.