CID 16038320

4-[2-carboxylatovinyl]-2-mercaptothiazole-5-carboxylate

Structural Information

Molecular Formula
C7H5NO4S2
SMILES
C(=C\C(=O)O)\C1=C(SC(=S)N1)C(=O)O
InChI
InChI=1S/C7H5NO4S2/c9-4(10)2-1-3-5(6(11)12)14-7(13)8-3/h1-2H,(H,8,13)(H,9,10)(H,11,12)/b2-1-
InChIKey
AYOASONIPFAHRG-UPHRSURJSA-N
Compound name
4-[(Z)-2-carboxyethenyl]-2-sulfanylidene-3H-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

230.966 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.97328 146.4
[M+Na]+ 253.95522 155.0
[M-H]- 229.95872 145.0
[M+NH4]+ 248.99982 163.2
[M+K]+ 269.92916 149.1
[M+H-H2O]+ 213.96326 141.6
[M+HCOO]- 275.96420 154.8
[M+CH3COO]- 289.97985 177.6
[M+Na-2H]- 251.94067 143.2
[M]+ 230.96545 146.6
[M]- 230.96655 146.6
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.