CID 6447373

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

Structural Information

Molecular Formula
C13H20N2O3S
SMILES
CCN1/C(=C/C(=O)OCC)/SC(C1=O)N2CCCC2
InChI
InChI=1S/C13H20N2O3S/c1-3-15-10(9-11(16)18-4-2)19-13(12(15)17)14-7-5-6-8-14/h9,13H,3-8H2,1-2H3/b10-9-
InChIKey
MBTUBMPFUUWIOC-KTKRTIGZSA-N
Compound name
ethyl (2Z)-2-(3-ethyl-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

284.11948 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.126756 168.8
[M+Na]+ 307.108698 175.3
[M-H]- 283.112204 172.8
[M+NH4]+ 302.153303 186.3
[M+K]+ 323.082638 172.8
[M+H-H2O]+ 267.116740 162.3
[M+HCOO]- 329.117681 182.0
[M+CH3COO]- 343.133331 196.4
[M+Na-2H]- 305.094146 162.4
[M]+ 284.11893142 169.8
[M]- 284.12002858 169.8
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.