CID 21846412

Ethyl 3-cyclobutyl-3-oxopropanoate

Structural Information

Molecular Formula
C9H14O3
SMILES
CCOC(=O)CC(=O)C1CCC1
InChI
InChI=1S/C9H14O3/c1-2-12-9(11)6-8(10)7-4-3-5-7/h7H,2-6H2,1H3
InChIKey
HYHZQZSNOAJEPU-UHFFFAOYSA-N
Compound name
ethyl 3-cyclobutyl-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

170.0943 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.10158 136.4
[M+Na]+ 193.08352 140.6
[M-H]- 169.08702 139.5
[M+NH4]+ 188.12812 150.0
[M+K]+ 209.05746 143.8
[M+H-H2O]+ 153.09156 125.9
[M+HCOO]- 215.09250 156.6
[M+CH3COO]- 229.10815 182.8
[M+Na-2H]- 191.06897 139.2
[M]+ 170.09375 146.0
[M]- 170.09485 146.0
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