CID 6447375

Delta(sup 2,alpha)-thiazolidineacetic acid, 3-methyl-4-oxo-5-pyrrolidin-1-yl-, ethyl ester

Structural Information

Molecular Formula
C12H18N2O3S
SMILES
CCOC(=O)/C=C/1\N(C(=O)C(S1)N2CCCC2)C
InChI
InChI=1S/C12H18N2O3S/c1-3-17-10(15)8-9-13(2)11(16)12(18-9)14-6-4-5-7-14/h8,12H,3-7H2,1-2H3/b9-8+
InChIKey
HWOHDHRCYDZIOM-CMDGGOBGSA-N
Compound name
ethyl (2E)-2-(3-methyl-4-oxo-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.10382 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.111096 164.6
[M+Na]+ 293.093038 171.4
[M-H]- 269.096544 168.7
[M+NH4]+ 288.137643 182.6
[M+K]+ 309.066978 169.2
[M+H-H2O]+ 253.101080 158.2
[M+HCOO]- 315.102021 178.0
[M+CH3COO]- 329.117671 193.4
[M+Na-2H]- 291.078486 158.6
[M]+ 270.10327142 165.1
[M]- 270.10436858 165.1
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.