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

literature stripe

Patent stripe

patents stripe