CID 87820

Ethyl 3-acetyl-4-oxopentanoate

Structural Information

Molecular Formula
C9H14O4
SMILES
CCOC(=O)CC(C(=O)C)C(=O)C
InChI
InChI=1S/C9H14O4/c1-4-13-9(12)5-8(6(2)10)7(3)11/h8H,4-5H2,1-3H3
InChIKey
NKGFIBABDQHCHZ-UHFFFAOYSA-N
Compound name
ethyl 3-acetyl-4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

113
Patents

186.0892 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.09648 139.8
[M+Na]+ 209.07842 145.9
[M-H]- 185.08192 140.0
[M+NH4]+ 204.12302 159.4
[M+K]+ 225.05236 146.9
[M+H-H2O]+ 169.08646 135.0
[M+HCOO]- 231.08740 160.3
[M+CH3COO]- 245.10305 184.3
[M+Na-2H]- 207.06387 140.6
[M]+ 186.08865 143.4
[M]- 186.08975 143.4
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