CID 5346919

Chembl585314

Structural Information

Molecular Formula
C21H17NO3S2
SMILES
C1=CC=C(C=C1)CC(C(=O)O)N2C(=O)/C(=C/C=C/C3=CC=CC=C3)/SC2=S
InChI
InChI=1S/C21H17NO3S2/c23-19-18(13-7-12-15-8-3-1-4-9-15)27-21(26)22(19)17(20(24)25)14-16-10-5-2-6-11-16/h1-13,17H,14H2,(H,24,25)/b12-7+,18-13-
InChIKey
HZNVHHBVHKJAGC-LKZNJTCTSA-N
Compound name
2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

395.06497 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.07225 193.5
[M+Na]+ 418.05419 199.8
[M-H]- 394.05769 199.9
[M+NH4]+ 413.09879 204.9
[M+K]+ 434.02813 191.3
[M+H-H2O]+ 378.06223 186.3
[M+HCOO]- 440.06317 201.4
[M+CH3COO]- 454.07882 213.5
[M+Na-2H]- 416.03964 187.7
[M]+ 395.06442 193.3
[M]- 395.06552 193.3
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.