CID 87314

Diethyl 3,3-dimethylpentanedioate

Structural Information

Molecular Formula
C11H20O4
SMILES
CCOC(=O)CC(C)(C)CC(=O)OCC
InChI
InChI=1S/C11H20O4/c1-5-14-9(12)7-11(3,4)8-10(13)15-6-2/h5-8H2,1-4H3
InChIKey
WKLBAFKOKJVNMN-UHFFFAOYSA-N
Compound name
diethyl 3,3-dimethylpentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

216.13615 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.14343 150.4
[M+Na]+ 239.12537 156.3
[M-H]- 215.12887 150.4
[M+NH4]+ 234.16997 169.3
[M+K]+ 255.09931 156.9
[M+H-H2O]+ 199.13341 145.7
[M+HCOO]- 261.13435 170.6
[M+CH3COO]- 275.15000 189.0
[M+Na-2H]- 237.11082 153.4
[M]+ 216.13560 156.2
[M]- 216.13670 156.2
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