CID 233209

6320-71-4

Structural Information

Molecular Formula
C20H24O3
SMILES
C1CCC(CC1)CCCCC2=C(C3=CC=CC=C3C(=O)C2=O)O
InChI
InChI=1S/C20H24O3/c21-18-15-11-6-7-12-16(15)19(22)20(23)17(18)13-5-4-10-14-8-2-1-3-9-14/h6-7,11-12,14,21H,1-5,8-10,13H2
InChIKey
RQUFRNMVXBWYIB-UHFFFAOYSA-N
Compound name
3-(4-cyclohexylbutyl)-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

312.17255 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.179826 174.4
[M+Na]+ 335.161768 179.2
[M-H]- 311.165274 179.4
[M+NH4]+ 330.206373 189.2
[M+K]+ 351.135708 173.8
[M+H-H2O]+ 295.169810 166.4
[M+HCOO]- 357.170751 190.1
[M+CH3COO]- 371.186401 205.9
[M+Na-2H]- 333.147216 175.2
[M]+ 312.17200142 171.0
[M]- 312.17309858 171.0
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