CID 508115

Schembl6784452

Structural Information

Molecular Formula
C19H10ClNO4S3
SMILES
C1=CC(=CC=C1C(=O)O)N2C(=O)C(=CC3=CC=C(O3)C4=CC=C(S4)Cl)SC2=S
InChI
InChI=1S/C19H10ClNO4S3/c20-16-8-7-14(27-16)13-6-5-12(25-13)9-15-17(22)21(19(26)28-15)11-3-1-10(2-4-11)18(23)24/h1-9H,(H,23,24)
InChIKey
NZGFSGUDQBJRSU-UHFFFAOYSA-N
Compound name
4-[5-[[5-(5-chlorothiophen-2-yl)furan-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

7
Patents

446.94604 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.95332 205.9
[M+Na]+ 469.93526 219.1
[M-H]- 445.93876 219.1
[M+NH4]+ 464.97986 219.9
[M+K]+ 485.90920 211.9
[M+H-H2O]+ 429.94330 204.3
[M+HCOO]- 491.94424 210.4
[M+CH3COO]- 505.95989 216.5
[M+Na-2H]- 467.92071 198.2
[M]+ 446.94549 212.8
[M]- 446.94659 212.8
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