CID 502602

1,4-naphthalenedione, 2-(3-cyclohexyl-2-methylpropyl)-3-hydroxy-

Structural Information

Molecular Formula
C20H24O3
SMILES
CC(CC1CCCCC1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O
InChI
InChI=1S/C20H24O3/c1-13(11-14-7-3-2-4-8-14)12-17-18(21)15-9-5-6-10-16(15)19(22)20(17)23/h5-6,9-10,13-14,21H,2-4,7-8,11-12H2,1H3
InChIKey
KSSNBOPWMUIBHZ-UHFFFAOYSA-N
Compound name
3-(3-cyclohexyl-2-methylpropyl)-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.17255 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17983 174.2
[M+Na]+ 335.16177 178.7
[M-H]- 311.16527 179.3
[M+NH4]+ 330.20637 188.9
[M+K]+ 351.13571 173.9
[M+H-H2O]+ 295.16981 166.5
[M+HCOO]- 357.17075 188.9
[M+CH3COO]- 371.18640 206.8
[M+Na-2H]- 333.14722 173.9
[M]+ 312.17200 170.3
[M]- 312.17310 170.3
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

No patent data available for this compound.