CID 3015785

Methyl 2-acetyl-5-oxohexanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

186.0892 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 139.8
[M+Na]+ 209.078418 145.9
[M-H]- 185.081924 140.0
[M+NH4]+ 204.123023 159.4
[M+K]+ 225.052358 146.9
[M+H-H2O]+ 169.086460 135.0
[M+HCOO]- 231.087401 160.3
[M+CH3COO]- 245.103051 184.3
[M+Na-2H]- 207.063866 140.6
[M]+ 186.08865142 143.4
[M]- 186.08974858 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