CID 13529198

Ethyl hydrogen diethylmalonate

Structural Information

Molecular Formula
C9H16O4
SMILES
CCC(CC)(C(=O)O)C(=O)OCC
InChI
InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)
InChIKey
YCRBCOUDRCZAGP-UHFFFAOYSA-N
Compound name
2-ethoxycarbonyl-2-ethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

258
Patents

188.10486 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.112136 141.7
[M+Na]+ 211.094078 147.9
[M-H]- 187.097584 140.6
[M+NH4]+ 206.138683 160.8
[M+K]+ 227.068018 148.0
[M+H-H2O]+ 171.102120 137.5
[M+HCOO]- 233.103061 160.9
[M+CH3COO]- 247.118711 181.0
[M+Na-2H]- 209.079526 145.2
[M]+ 188.10431142 144.9
[M]- 188.10540858 144.9
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