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
2
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]+ 231.973276 146.4
[M+Na]+ 253.955218 155.0
[M-H]- 229.958724 145.0
[M+NH4]+ 248.999823 163.2
[M+K]+ 269.929158 149.1
[M+H-H2O]+ 213.963260 141.6
[M+HCOO]- 275.964201 154.8
[M+CH3COO]- 289.979851 177.6
[M+Na-2H]- 251.940666 143.2
[M]+ 230.96545142 146.6
[M]- 230.96654858 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.