CID 3004673

Nsc659470

Structural Information

Molecular Formula
C25H19NOS3
SMILES
CCN1C(=O)/C(=C\2/C3=CC=CC=C3C(S2)(C4=CC=CC=C4)C5=CC=CC=C5)/SC1=S
InChI
InChI=1S/C25H19NOS3/c1-2-26-23(27)22(29-24(26)28)21-19-15-9-10-16-20(19)25(30-21,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-16H,2H2,1H3/b22-21+
InChIKey
NUNVJRJIEJDNKK-QURGRASLSA-N
Compound name
(5E)-5-(3,3-diphenyl-2-benzothiophen-1-ylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.06287 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.07015 205.2
[M+Na]+ 468.05209 216.5
[M-H]- 444.05559 216.7
[M+NH4]+ 463.09669 220.9
[M+K]+ 484.02603 206.7
[M+H-H2O]+ 428.06013 200.1
[M+HCOO]- 490.06107 211.0
[M+CH3COO]- 504.07672 214.4
[M+Na-2H]- 466.03754 201.5
[M]+ 445.06232 206.1
[M]- 445.06342 206.1
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.