CID 2733934

2832-10-2

Structural Information

Molecular Formula
C10H16O4
SMILES
CCOC(=O)CCC(C(=O)C)C(=O)C
InChI
InChI=1S/C10H16O4/c1-4-14-10(13)6-5-9(7(2)11)8(3)12/h9H,4-6H2,1-3H3
InChIKey
YRSGDLIATOURQO-UHFFFAOYSA-N
Compound name
ethyl 4-acetyl-5-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1994
Patents

200.10486 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.112136 144.6
[M+Na]+ 223.094078 150.2
[M-H]- 199.097584 144.6
[M+NH4]+ 218.138683 163.6
[M+K]+ 239.068018 151.0
[M+H-H2O]+ 183.102120 139.6
[M+HCOO]- 245.103061 164.8
[M+CH3COO]- 259.118711 187.3
[M+Na-2H]- 221.079526 144.8
[M]+ 200.10431142 148.5
[M]- 200.10540858 148.5
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