CID 1549243

Nsc153114

Structural Information

Molecular Formula
C16H11NO2S
SMILES
C1=CC=C(C=C1)/C=C/2\C(=O)N(C(=O)S2)C3=CC=CC=C3
InChI
InChI=1S/C16H11NO2S/c18-15-14(11-12-7-3-1-4-8-12)20-16(19)17(15)13-9-5-2-6-10-13/h1-11H/b14-11+
InChIKey
IDLXBFUTWNUDIE-SDNWHVSQSA-N
Compound name
(5E)-5-benzylidene-3-phenyl-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

281.05106 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.05834 163.6
[M+Na]+ 304.04028 172.9
[M-H]- 280.04378 172.7
[M+NH4]+ 299.08488 180.5
[M+K]+ 320.01422 166.9
[M+H-H2O]+ 264.04832 156.0
[M+HCOO]- 326.04926 181.6
[M+CH3COO]- 340.06491 175.9
[M+Na-2H]- 302.02573 163.3
[M]+ 281.05051 163.6
[M]- 281.05161 163.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe