CID 345884

18100-05-5

Structural Information

Molecular Formula
C19H22O3
SMILES
C1CCC(CC1)CCCC2=C(C3=CC=CC=C3C(=O)C2=O)O
InChI
InChI=1S/C19H22O3/c20-17-14-10-4-5-11-15(14)18(21)19(22)16(17)12-6-9-13-7-2-1-3-8-13/h4-5,10-11,13,20H,1-3,6-9,12H2
InChIKey
YWCRDQUBLARYCI-UHFFFAOYSA-N
Compound name
3-(3-cyclohexylpropyl)-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

12
Patents

298.1569 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16418 169.8
[M+Na]+ 321.14612 175.1
[M-H]- 297.14962 175.1
[M+NH4]+ 316.19072 185.2
[M+K]+ 337.12006 169.9
[M+H-H2O]+ 281.15416 162.1
[M+HCOO]- 343.15510 185.9
[M+CH3COO]- 357.17075 202.9
[M+Na-2H]- 319.13157 171.2
[M]+ 298.15635 166.2
[M]- 298.15745 166.2
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.