CID 508100

Schembl6790053

Structural Information

Molecular Formula
C16H13NO4S3
SMILES
CC1=CC=C(S1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CCC(=O)O
InChI
InChI=1S/C16H13NO4S3/c1-9-2-5-12(23-9)11-4-3-10(21-11)8-13-15(20)17(16(22)24-13)7-6-14(18)19/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKey
BRAWBQFKVFOXBF-UHFFFAOYSA-N
Compound name
3-[5-[[5-(5-methylthiophen-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

379.00067 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.00795 188.8
[M+Na]+ 401.98989 200.5
[M-H]- 377.99339 198.2
[M+NH4]+ 397.03449 204.6
[M+K]+ 417.96383 194.7
[M+H-H2O]+ 361.99793 186.5
[M+HCOO]- 423.99887 196.8
[M+CH3COO]- 438.01452 199.8
[M+Na-2H]- 399.97534 181.5
[M]+ 379.00012 194.6
[M]- 379.00122 194.6
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

No patent data available for this compound.