CID 2256369

Schembl30657755

Structural Information

Molecular Formula
C17H13NO4S2
SMILES
CCN1C(=O)/C(=C/C2=CC=C(O2)C3=CC(=CC=C3)C(=O)O)/SC1=S
InChI
InChI=1S/C17H13NO4S2/c1-2-18-15(19)14(24-17(18)23)9-12-6-7-13(22-12)10-4-3-5-11(8-10)16(20)21/h3-9H,2H2,1H3,(H,20,21)/b14-9-
InChIKey
ISAWMFUNLFSUSB-ZROIWOOFSA-N
Compound name
3-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

359.0286 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.03588 183.0
[M+Na]+ 382.01782 192.9
[M-H]- 358.02132 192.1
[M+NH4]+ 377.06242 197.4
[M+K]+ 397.99176 187.5
[M+H-H2O]+ 342.02586 178.3
[M+HCOO]- 404.02680 193.7
[M+CH3COO]- 418.04245 207.2
[M+Na-2H]- 380.00327 176.9
[M]+ 359.02805 186.8
[M]- 359.02915 186.8
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

patents stripe