CID 508165

101439-76-3

Structural Information

Molecular Formula
C17H11NO3S2
SMILES
C1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C17H11NO3S2/c19-15-14(10-11-4-2-1-3-5-11)23-17(22)18(15)13-8-6-12(7-9-13)16(20)21/h1-10H,(H,20,21)
InChIKey
HJGHAHOKZBWVGK-UHFFFAOYSA-N
Compound name
4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

341.01804 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.02532 177.1
[M+Na]+ 364.00726 186.0
[M-H]- 340.01076 184.5
[M+NH4]+ 359.05186 191.1
[M+K]+ 379.98120 178.3
[M+H-H2O]+ 324.01530 170.5
[M+HCOO]- 386.01624 187.2
[M+CH3COO]- 400.03189 187.3
[M+Na-2H]- 361.99271 173.3
[M]+ 341.01749 177.3
[M]- 341.01859 177.3
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

patents stripe