CID 249270

Diethyl cyclohexane-1,1-dicarboxylate

Structural Information

Molecular Formula
C12H20O4
SMILES
CCOC(=O)C1(CCCCC1)C(=O)OCC
InChI
InChI=1S/C12H20O4/c1-3-15-10(13)12(11(14)16-4-2)8-6-5-7-9-12/h3-9H2,1-2H3
InChIKey
MLHUKQNAQSRVKI-UHFFFAOYSA-N
Compound name
diethyl cyclohexane-1,1-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

226
Patents

228.13615 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14343 153.1
[M+Na]+ 251.12537 157.1
[M-H]- 227.12887 155.6
[M+NH4]+ 246.16997 172.7
[M+K]+ 267.09931 157.3
[M+H-H2O]+ 211.13341 147.8
[M+HCOO]- 273.13435 171.6
[M+CH3COO]- 287.15000 187.8
[M+Na-2H]- 249.11082 155.6
[M]+ 228.13560 153.2
[M]- 228.13670 153.2
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