CID 508155

Schembl6901603

Structural Information

Molecular Formula
C18H10N2O4S3
SMILES
C1=CC(=CC=C1C(=O)O)N2C(=O)C(=CC3=CC=C(O3)C4=NC=CS4)SC2=S
InChI
InChI=1S/C18H10N2O4S3/c21-16-14(9-12-5-6-13(24-12)15-19-7-8-26-15)27-18(25)20(16)11-3-1-10(2-4-11)17(22)23/h1-9H,(H,22,23)
InChIKey
QELXSVQDGBTRQI-UHFFFAOYSA-N
Compound name
4-[4-oxo-2-sulfanylidene-5-[[5-(1,3-thiazol-2-yl)furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

413.98026 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.98754 195.9
[M+Na]+ 436.96948 208.7
[M-H]- 412.97298 207.7
[M+NH4]+ 432.01408 208.9
[M+K]+ 452.94342 202.4
[M+H-H2O]+ 396.97752 193.2
[M+HCOO]- 458.97846 204.2
[M+CH3COO]- 472.99411 206.6
[M+Na-2H]- 434.95493 189.2
[M]+ 413.97971 200.7
[M]- 413.98081 200.7
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