CID 28397220

Ethyl 4-(adamantan-1-yl)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C16H22O4
SMILES
CCOC(=O)C(=O)CC(=O)C12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C16H22O4/c1-2-20-15(19)13(17)6-14(18)16-7-10-3-11(8-16)5-12(4-10)9-16/h10-12H,2-9H2,1H3
InChIKey
MATMBKSYNFKHSK-UHFFFAOYSA-N
Compound name
ethyl 4-(1-adamantyl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

278.1518 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15908 167.3
[M+Na]+ 301.14102 167.3
[M-H]- 277.14452 161.5
[M+NH4]+ 296.18562 189.5
[M+K]+ 317.11496 165.4
[M+H-H2O]+ 261.14906 161.5
[M+HCOO]- 323.15000 171.2
[M+CH3COO]- 337.16565 207.1
[M+Na-2H]- 299.12647 173.8
[M]+ 278.15125 169.6
[M]- 278.15235 169.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe