CID 54720852

Brn 1285283

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]+ 227.12779 150.4
[M+Na]+ 249.10973 156.5
[M-H]- 225.11323 152.9
[M+NH4]+ 244.15433 166.9
[M+K]+ 265.08367 155.3
[M+H-H2O]+ 209.11777 145.0
[M+HCOO]- 271.11871 167.7
[M+CH3COO]- 285.13436 188.4
[M+Na-2H]- 247.09518 151.6
[M]+ 226.11996 150.1
[M]- 226.12106 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.