CID 1646268

6-[(5z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

Structural Information

Molecular Formula
C17H19NO4S2
SMILES
COC1=CC=CC=C1/C=C\2/C(=O)N(C(=S)S2)CCCCCC(=O)O
InChI
InChI=1S/C17H19NO4S2/c1-22-13-8-5-4-7-12(13)11-14-16(21)18(17(23)24-14)10-6-2-3-9-15(19)20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,19,20)/b14-11-
InChIKey
BFXVGOWNUZLOQR-KAMYIIQDSA-N
Compound name
6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.07556 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.08284 183.7
[M+Na]+ 388.06478 190.5
[M-H]- 364.06828 187.1
[M+NH4]+ 383.10938 196.9
[M+K]+ 404.03872 183.8
[M+H-H2O]+ 348.07282 177.2
[M+HCOO]- 410.07376 192.2
[M+CH3COO]- 424.08941 209.5
[M+Na-2H]- 386.05023 177.9
[M]+ 365.07501 187.6
[M]- 365.07611 187.6
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

No patent data available for this compound.