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]+ 271.11110 164.6
[M+Na]+ 293.09304 171.4
[M-H]- 269.09654 168.7
[M+NH4]+ 288.13764 182.6
[M+K]+ 309.06698 169.2
[M+H-H2O]+ 253.10108 158.2
[M+HCOO]- 315.10202 178.0
[M+CH3COO]- 329.11767 193.4
[M+Na-2H]- 291.07849 158.6
[M]+ 270.10327 165.1
[M]- 270.10437 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.