CID 96345

Tert-butyl ethyl malonate

Structural Information

Molecular Formula
C9H16O4
SMILES
CCOC(=O)CC(=O)OC(C)(C)C
InChI
InChI=1S/C9H16O4/c1-5-12-7(10)6-8(11)13-9(2,3)4/h5-6H2,1-4H3
InChIKey
OCOBFMZGRJOSOU-UHFFFAOYSA-N
Compound name
3-O-tert-butyl 1-O-ethyl propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1653
Patents

188.10486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.11214 141.1
[M+Na]+ 211.09408 147.9
[M-H]- 187.09758 141.5
[M+NH4]+ 206.13868 161.2
[M+K]+ 227.06802 149.0
[M+H-H2O]+ 171.10212 136.8
[M+HCOO]- 233.10306 161.9
[M+CH3COO]- 247.11871 182.3
[M+Na-2H]- 209.07953 145.2
[M]+ 188.10431 146.1
[M]- 188.10541 146.1
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