CID 5753178

299904-95-3

Structural Information

Molecular Formula
C18H13NO4S2
SMILES
C=CCN1C(=O)/C(=C/C2=CC=C(O2)C3=CC(=CC=C3)C(=O)O)/SC1=S
InChI
InChI=1S/C18H13NO4S2/c1-2-8-19-16(20)15(25-18(19)24)10-13-6-7-14(23-13)11-4-3-5-12(9-11)17(21)22/h2-7,9-10H,1,8H2,(H,21,22)/b15-10-
InChIKey
AUXYITBDQGHTIJ-GDNBJRDFSA-N
Compound name
3-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

371.0286 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.03588 187.0
[M+Na]+ 394.01782 196.7
[M-H]- 370.02132 195.9
[M+NH4]+ 389.06242 200.8
[M+K]+ 409.99176 190.5
[M+H-H2O]+ 354.02586 182.2
[M+HCOO]- 416.02680 197.5
[M+CH3COO]- 430.04245 209.4
[M+Na-2H]- 392.00327 180.4
[M]+ 371.02805 190.4
[M]- 371.02915 190.4
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.