CID 89766

Acetic acid, 2-[(4,5-dihydro-4-oxo-2-thiazolyl)thio]-

Structural Information

Molecular Formula
C5H5NO3S2
SMILES
C1C(=O)N=C(S1)SCC(=O)O
InChI
InChI=1S/C5H5NO3S2/c7-3-1-10-5(6-3)11-2-4(8)9/h1-2H2,(H,8,9)
InChIKey
IRDFJVKFKOGADM-UHFFFAOYSA-N
Compound name
2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.97108 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.97836 136.6
[M+Na]+ 213.96030 145.5
[M-H]- 189.96380 137.9
[M+NH4]+ 209.00490 156.6
[M+K]+ 229.93424 142.5
[M+H-H2O]+ 173.96834 131.6
[M+HCOO]- 235.96928 148.0
[M+CH3COO]- 249.98493 174.3
[M+Na-2H]- 211.94575 135.7
[M]+ 190.97053 138.7
[M]- 190.97163 138.7
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.