CID 12966

Diethyl isopropylmalonate

Structural Information

Molecular Formula
C10H18O4
SMILES
CCOC(=O)C(C(C)C)C(=O)OCC
InChI
InChI=1S/C10H18O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,5-6H2,1-4H3
InChIKey
BYQFBFWERHXONI-UHFFFAOYSA-N
Compound name
diethyl 2-propan-2-ylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1662
Patents

202.12051 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.12779 146.6
[M+Na]+ 225.10973 152.0
[M-H]- 201.11323 146.6
[M+NH4]+ 220.15433 165.7
[M+K]+ 241.08367 153.4
[M+H-H2O]+ 185.11777 141.5
[M+HCOO]- 247.11871 166.6
[M+CH3COO]- 261.13436 187.5
[M+Na-2H]- 223.09518 146.8
[M]+ 202.11996 151.2
[M]- 202.12106 151.2
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