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

11
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

literature stripe

Patent stripe

patents stripe