CID 508157

4-[5-[(4-methyl-2-pyridyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid

Structural Information

Molecular Formula
C17H12N2O3S2
SMILES
CC1=CC(=NC=C1)C=C2C(=O)N(C(=S)S2)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C17H12N2O3S2/c1-10-6-7-18-12(8-10)9-14-15(20)19(17(23)24-14)13-4-2-11(3-5-13)16(21)22/h2-9H,1H3,(H,21,22)
InChIKey
PYLHVHFMZHPWKZ-UHFFFAOYSA-N
Compound name
4-[5-[(4-methylpyridin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.02893 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.03621 180.3
[M+Na]+ 379.01815 190.1
[M-H]- 355.02165 186.8
[M+NH4]+ 374.06275 192.6
[M+K]+ 394.99209 182.1
[M+H-H2O]+ 339.02619 173.4
[M+HCOO]- 401.02713 189.1
[M+CH3COO]- 415.04278 190.2
[M+Na-2H]- 377.00360 175.8
[M]+ 356.02838 181.4
[M]- 356.02948 181.4
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.