CID 57377052

Dtxsid90953076

Structural Information

Molecular Formula
C13H12N2O4S3
SMILES
CN1C2=C(C(=O)CCC2)SC1=C3C(=O)N(C(=S)S3)CC(=O)O
InChI
InChI=1S/C13H12N2O4S3/c1-14-6-3-2-4-7(16)9(6)21-12(14)10-11(19)15(5-8(17)18)13(20)22-10/h2-5H2,1H3,(H,17,18)
InChIKey
LDIQMRFGJSIDCT-UHFFFAOYSA-N
Compound name
2-[5-(3-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.9959 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.00318 179.2
[M+Na]+ 378.98512 188.0
[M-H]- 354.98862 181.9
[M+NH4]+ 374.02972 194.3
[M+K]+ 394.95906 181.4
[M+H-H2O]+ 338.99316 176.5
[M+HCOO]- 400.99410 179.1
[M+CH3COO]- 415.00975 206.6
[M+Na-2H]- 376.97057 172.5
[M]+ 355.99535 178.9
[M]- 355.99645 178.9
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.