CID 6447371

Delta(sup 2,alpha)-thiazolidineacetic acid, 3-allyl-4-oxo-, ethyl ester

Structural Information

Molecular Formula
C10H13NO3S
SMILES
CCOC(=O)/C=C/1\N(C(=O)CS1)CC=C
InChI
InChI=1S/C10H13NO3S/c1-3-5-11-8(12)7-15-9(11)6-10(13)14-4-2/h3,6H,1,4-5,7H2,2H3/b9-6+
InChIKey
FHPKXYKQHBUKTA-RMKNXTFCSA-N
Compound name
ethyl (2E)-2-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.06161 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.068886 150.8
[M+Na]+ 250.050828 158.5
[M-H]- 226.054334 153.0
[M+NH4]+ 245.095433 170.1
[M+K]+ 266.024768 155.6
[M+H-H2O]+ 210.058870 145.0
[M+HCOO]- 272.059811 166.7
[M+CH3COO]- 286.075461 186.0
[M+Na-2H]- 248.036276 148.5
[M]+ 227.06106142 153.2
[M]- 227.06215858 153.2
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.