CID 2733646

2,3-diethyl (2r,3r)-oxirane-2,3-dicarboxylate

Structural Information

Molecular Formula
C8H12O5
SMILES
CCOC(=O)[C@H]1[C@@H](O1)C(=O)OCC
InChI
InChI=1S/C8H12O5/c1-3-11-7(9)5-6(13-5)8(10)12-4-2/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKey
LDFQMMUIJQDSAB-PHDIDXHHSA-N
Compound name
diethyl (2R,3R)-oxirane-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

188.06847 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.075746 139.9
[M+Na]+ 211.057688 149.3
[M-H]- 187.061194 145.5
[M+NH4]+ 206.102293 153.8
[M+K]+ 227.031628 149.7
[M+H-H2O]+ 171.065730 133.8
[M+HCOO]- 233.066671 161.8
[M+CH3COO]- 247.082321 184.7
[M+Na-2H]- 209.043136 144.5
[M]+ 188.06792142 148.5
[M]- 188.06901858 148.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe