CID 508120

Schembl6785758

Structural Information

Molecular Formula
C20H13NO4S3
SMILES
CC1=CC=C(S1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C20H13NO4S3/c1-11-2-9-16(27-11)15-8-7-14(25-15)10-17-18(22)21(20(26)28-17)13-5-3-12(4-6-13)19(23)24/h2-10H,1H3,(H,23,24)
InChIKey
NEYFWZVLOCPPEC-UHFFFAOYSA-N
Compound name
4-[5-[[5-(5-methylthiophen-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

427.00067 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.00795 201.3
[M+Na]+ 449.98989 213.8
[M-H]- 425.99339 214.2
[M+NH4]+ 445.03449 215.3
[M+K]+ 465.96383 207.2
[M+H-H2O]+ 409.99793 199.0
[M+HCOO]- 471.99887 210.0
[M+CH3COO]- 486.01452 212.1
[M+Na-2H]- 447.97534 193.8
[M]+ 427.00012 206.8
[M]- 427.00122 206.8
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