CID 508156

Schembl6796666

Structural Information

Molecular Formula
C16H9NO5S2
SMILES
C1=CC(=CC=C1C(=O)O)N2C(=O)C(=CC3=CC=C(O3)C=O)SC2=S
InChI
InChI=1S/C16H9NO5S2/c18-8-12-6-5-11(22-12)7-13-14(19)17(16(23)24-13)10-3-1-9(2-4-10)15(20)21/h1-8H,(H,20,21)
InChIKey
LGCUWFNJRGQIAE-UHFFFAOYSA-N
Compound name
4-[5-[(5-formylfuran-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

6
Patents

358.99222 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.99950 181.8
[M+Na]+ 381.98144 192.0
[M-H]- 357.98494 191.0
[M+NH4]+ 377.02604 195.9
[M+K]+ 397.95538 186.8
[M+H-H2O]+ 341.98948 177.2
[M+HCOO]- 403.99042 193.1
[M+CH3COO]- 418.00607 205.9
[M+Na-2H]- 379.96689 176.5
[M]+ 358.99167 185.9
[M]- 358.99277 185.9
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