CID 508112

Schembl6789201

Structural Information

Molecular Formula
C23H13NO4S3
SMILES
C1=CC=C2C(=C1)C=C(S2)C3=CC=C(O3)C=C4C(=O)N(C(=S)S4)C5=CC=C(C=C5)C(=O)O
InChI
InChI=1S/C23H13NO4S3/c25-21-20(31-23(29)24(21)15-7-5-13(6-8-15)22(26)27)12-16-9-10-17(28-16)19-11-14-3-1-2-4-18(14)30-19/h1-12H,(H,26,27)
InChIKey
ANYINBWJHFDPCF-UHFFFAOYSA-N
Compound name
4-[5-[[5-(1-benzothiophen-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

463.00067 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.00795 209.9
[M+Na]+ 485.98989 222.7
[M-H]- 461.99339 223.4
[M+NH4]+ 481.03449 223.4
[M+K]+ 501.96383 215.9
[M+H-H2O]+ 445.99793 208.3
[M+HCOO]- 507.99887 217.9
[M+CH3COO]- 522.01452 220.1
[M+Na-2H]- 483.97534 204.3
[M]+ 463.00012 215.8
[M]- 463.00122 215.8
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