CID 508140

Schembl6790591

Structural Information

Molecular Formula
C19H11NO4S3
SMILES
C1=CSC(=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C19H11NO4S3/c21-17-16(10-13-7-8-14(24-13)15-2-1-9-26-15)27-19(25)20(17)12-5-3-11(4-6-12)18(22)23/h1-10H,(H,22,23)
InChIKey
FIABXFGVKITLTD-UHFFFAOYSA-N
Compound name
4-[4-oxo-2-sulfanylidene-5-[(5-thiophen-2-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

412.98502 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.99230 197.8
[M+Na]+ 435.97424 210.2
[M-H]- 411.97774 210.5
[M+NH4]+ 431.01884 212.1
[M+K]+ 451.94818 203.8
[M+H-H2O]+ 395.98228 195.4
[M+HCOO]- 457.98322 206.9
[M+CH3COO]- 471.99887 208.7
[M+Na-2H]- 433.95969 191.1
[M]+ 412.98447 202.6
[M]- 412.98557 202.6
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