CID 2060755

618077-52-4

Structural Information

Molecular Formula
C22H21NO5S2
SMILES
CC(=O)C1=CC=C(C=C1)C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)S3)CCCCCC(=O)O
InChI
InChI=1S/C22H21NO5S2/c1-14(24)15-6-8-16(9-7-15)18-11-10-17(28-18)13-19-21(27)23(22(29)30-19)12-4-2-3-5-20(25)26/h6-11,13H,2-5,12H2,1H3,(H,25,26)/b19-13-
InChIKey
BRVCYZULQYMKEL-UYRXBGFRSA-N
Compound name
6-[(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.08612 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.09340 205.5
[M+Na]+ 466.07534 213.9
[M+NH4]+ 461.11994 209.9
[M+K]+ 482.04928 208.7
[M-H]- 442.07884 208.3
[M+Na-2H]- 464.06079 206.6
[M]+ 443.08557 208.0
[M]- 443.08667 208.0
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.