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]+ 279.159076 167.3
[M+Na]+ 301.141018 167.3
[M-H]- 277.144524 161.5
[M+NH4]+ 296.185623 189.5
[M+K]+ 317.114958 165.4
[M+H-H2O]+ 261.149060 161.5
[M+HCOO]- 323.150001 171.2
[M+CH3COO]- 337.165651 207.1
[M+Na-2H]- 299.126466 173.8
[M]+ 278.15125142 169.6
[M]- 278.15234858 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