CID 6482357

Schembl31328339

Structural Information

Molecular Formula
C16H24O4
SMILES
CCCCCC(=O)C1=C(C(C(=O)C(C1=O)(C)C)(C)C)O
InChI
InChI=1S/C16H24O4/c1-6-7-8-9-10(17)11-12(18)15(2,3)14(20)16(4,5)13(11)19/h18H,6-9H2,1-5H3
InChIKey
FRROHQREBXTQOZ-UHFFFAOYSA-N
Compound name
4-hexanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

280.16745 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.17473 157.5
[M+Na]+ 303.15667 166.4
[M-H]- 279.16017 160.4
[M+NH4]+ 298.20127 177.9
[M+K]+ 319.13061 164.2
[M+H-H2O]+ 263.16471 154.5
[M+HCOO]- 325.16565 175.8
[M+CH3COO]- 339.18130 202.4
[M+Na-2H]- 301.14212 158.7
[M]+ 280.16690 161.3
[M]- 280.16800 161.3
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.