CID 2140741

851304-37-5

Structural Information

Molecular Formula
C17H13NO4S2
SMILES
C1=CC=C(C=C1)C2=CC=C(O2)/C=C/3\C(=O)N(C(=S)S3)CCC(=O)O
InChI
InChI=1S/C17H13NO4S2/c19-15(20)8-9-18-16(21)14(24-17(18)23)10-12-6-7-13(22-12)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20)/b14-10+
InChIKey
KYPPPNJVSYMDJB-GXDHUFHOSA-N
Compound name
3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

359.0286 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.03588 183.4
[M+Na]+ 382.01782 192.6
[M-H]- 358.02132 192.1
[M+NH4]+ 377.06242 197.5
[M+K]+ 397.99176 187.2
[M+H-H2O]+ 342.02586 178.4
[M+HCOO]- 404.02680 194.1
[M+CH3COO]- 418.04245 205.9
[M+Na-2H]- 380.00327 177.8
[M]+ 359.02805 186.7
[M]- 359.02915 186.7
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