CID 54720852

27424-84-6

Structural Information

Molecular Formula
C12H18O4
SMILES
CCCCC/C(=C\1/C(=O)CC(OC1=O)C)/O
InChI
InChI=1S/C12H18O4/c1-3-4-5-6-9(13)11-10(14)7-8(2)16-12(11)15/h8,13H,3-7H2,1-2H3/b11-9+
InChIKey
NQIRMZAXMSHWCP-PKNBQFBNSA-N
Compound name
(3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.12051 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 150.4
[M+Na]+ 249.109728 156.5
[M-H]- 225.113234 152.9
[M+NH4]+ 244.154333 166.9
[M+K]+ 265.083668 155.3
[M+H-H2O]+ 209.117770 145.0
[M+HCOO]- 271.118711 167.7
[M+CH3COO]- 285.134361 188.4
[M+Na-2H]- 247.095176 151.6
[M]+ 226.11996142 150.1
[M]- 226.12105858 150.1
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

No patent data available for this compound.