CID 6447374

Delta(sup 2,alpha)-thiazolidineacetic acid, 3-methyl-5-morpholino-4-oxo-, ethyl ester

Structural Information

Molecular Formula
C12H18N2O4S
SMILES
CCOC(=O)/C=C/1\N(C(=O)C(S1)N2CCOCC2)C
InChI
InChI=1S/C12H18N2O4S/c1-3-18-10(15)8-9-13(2)11(16)12(19-9)14-4-6-17-7-5-14/h8,12H,3-7H2,1-2H3/b9-8+
InChIKey
QEKRBTQFEQKZPK-CMDGGOBGSA-N
Compound name
ethyl (2E)-2-(3-methyl-5-morpholin-4-yl-4-oxo-1,3-thiazolidin-2-ylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.09872 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.105996 165.7
[M+Na]+ 309.087938 171.5
[M-H]- 285.091444 169.7
[M+NH4]+ 304.132543 179.7
[M+K]+ 325.061878 170.1
[M+H-H2O]+ 269.095980 158.7
[M+HCOO]- 331.096921 176.3
[M+CH3COO]- 345.112571 195.9
[M+Na-2H]- 307.073386 162.2
[M]+ 286.09817142 165.8
[M]- 286.09926858 165.8
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.