CID 3020581

Dvhrfwzhtsursq-uhfffaoysa-n

Structural Information

Molecular Formula
C12H18O4
SMILES
CCCCOC(=O)C(=O)C=C(C(=CC)C)O
InChI
InChI=1S/C12H18O4/c1-4-6-7-16-12(15)11(14)8-10(13)9(3)5-2/h5,8,13H,4,6-7H2,1-3H3
InChIKey
YSXMRHFZGXXVST-UHFFFAOYSA-N
Compound name
butyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.12051 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 153.6
[M+Na]+ 249.109728 158.4
[M-H]- 225.113234 151.9
[M+NH4]+ 244.154333 170.9
[M+K]+ 265.083668 157.1
[M+H-H2O]+ 209.117770 148.5
[M+HCOO]- 271.118711 171.8
[M+CH3COO]- 285.134361 188.4
[M+Na-2H]- 247.095176 152.2
[M]+ 226.11996142 155.5
[M]- 226.12105858 155.5
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.