CID 129626310

89752-45-4

Structural Information

Molecular Formula
C18H14N2O4S2
SMILES
C1=CC=C(C(=C1)C(=O)O)NCN2C(=O)/C(=C\C3=CC=C(C=C3)O)/SC2=S
InChI
InChI=1S/C18H14N2O4S2/c21-12-7-5-11(6-8-12)9-15-16(22)20(18(25)26-15)10-19-14-4-2-1-3-13(14)17(23)24/h1-9,19,21H,10H2,(H,23,24)/b15-9+
InChIKey
WWTUAORTAUGWIL-OQLLNIDSSA-N
Compound name
2-[[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.0395 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.04678 186.5
[M+Na]+ 409.02872 196.3
[M+NH4]+ 404.07332 192.1
[M+K]+ 425.00266 189.0
[M-H]- 385.03222 189.6
[M+Na-2H]- 407.01417 191.0
[M]+ 386.03895 189.3
[M]- 386.04005 189.3
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.