CID 146797

Bupravaquone

Structural Information

Molecular Formula
C20H24O3
SMILES
CC(C)(C)C1CCC(CC1)C2=C(C3=CC=CC=C3C(=O)C2=O)O
InChI
InChI=1S/C20H24O3/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)14-6-4-5-7-15(14)18(22)19(16)23/h4-7,12-13,21H,8-11H2,1-3H3
InChIKey
PZQFWEVFWWOGCO-UHFFFAOYSA-N
Compound name
3-(4-tert-butylcyclohexyl)-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

79
Patents

312.17255 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17983 174.0
[M+Na]+ 335.16177 180.3
[M-H]- 311.16527 179.8
[M+NH4]+ 330.20637 189.4
[M+K]+ 351.13571 175.7
[M+H-H2O]+ 295.16981 167.2
[M+HCOO]- 357.17075 188.1
[M+CH3COO]- 371.18640 207.0
[M+Na-2H]- 333.14722 175.3
[M]+ 312.17200 170.7
[M]- 312.17310 170.7
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