CID 6444352

Delta(sup 2,alpha)-thiazolidineacetic acid, 3-ethyl-4-oxo-, ethyl ester

Structural Information

Molecular Formula
C9H13NO3S
SMILES
CCN\1C(=O)CS/C1=C\C(=O)OCC
InChI
InChI=1S/C9H13NO3S/c1-3-10-7(11)6-14-8(10)5-9(12)13-4-2/h5H,3-4,6H2,1-2H3/b8-5-
InChIKey
JYTPTLJKVSVQDW-YVMONPNESA-N
Compound name
ethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

215.06161 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.068886 147.3
[M+Na]+ 238.050828 155.2
[M-H]- 214.054334 149.7
[M+NH4]+ 233.095433 167.3
[M+K]+ 254.024768 153.2
[M+H-H2O]+ 198.058870 141.7
[M+HCOO]- 260.059811 163.4
[M+CH3COO]- 274.075461 183.8
[M+Na-2H]- 236.036276 145.6
[M]+ 215.06106142 150.2
[M]- 215.06215858 150.2
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

patents stripe