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]+ 287.10600 165.7
[M+Na]+ 309.08794 171.5
[M-H]- 285.09144 169.7
[M+NH4]+ 304.13254 179.7
[M+K]+ 325.06188 170.1
[M+H-H2O]+ 269.09598 158.7
[M+HCOO]- 331.09692 176.3
[M+CH3COO]- 345.11257 195.9
[M+Na-2H]- 307.07339 162.2
[M]+ 286.09817 165.8
[M]- 286.09927 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.