CID 3020581

85237-84-9

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]+ 227.12779 153.6
[M+Na]+ 249.10973 158.4
[M-H]- 225.11323 151.9
[M+NH4]+ 244.15433 170.9
[M+K]+ 265.08367 157.1
[M+H-H2O]+ 209.11777 148.5
[M+HCOO]- 271.11871 171.8
[M+CH3COO]- 285.13436 188.4
[M+Na-2H]- 247.09518 152.2
[M]+ 226.11996 155.5
[M]- 226.12106 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.