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

9
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

literature stripe

Patent stripe

patents stripe