CID 1377307

17385-92-1

Structural Information

Molecular Formula
C16H15NO3S2
SMILES
C1=CC=C(C=C1)/C=C/C=C\2/C(=O)N(C(=S)S2)CCCC(=O)O
InChI
InChI=1S/C16H15NO3S2/c18-14(19)10-5-11-17-15(20)13(22-16(17)21)9-4-8-12-6-2-1-3-7-12/h1-4,6-9H,5,10-11H2,(H,18,19)/b8-4+,13-9-
InChIKey
QQSOHHXEKGNSCC-VEJZVKIUSA-N
Compound name
4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.04935 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.05663 176.8
[M+Na]+ 356.03857 184.1
[M-H]- 332.04207 180.3
[M+NH4]+ 351.08317 191.2
[M+K]+ 372.01251 176.4
[M+H-H2O]+ 316.04661 170.5
[M+HCOO]- 378.04755 185.7
[M+CH3COO]- 392.06320 201.9
[M+Na-2H]- 354.02402 171.6
[M]+ 333.04880 177.8
[M]- 333.04990 177.8
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.