CID 71825

Parvaquone

Structural Information

Molecular Formula
C16H16O3
SMILES
C1CCC(CC1)C2=C(C3=CC=CC=C3C(=O)C2=O)O
InChI
InChI=1S/C16H16O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h4-5,8-10,17H,1-3,6-7H2
InChIKey
XBGHCDVBZZNDBY-UHFFFAOYSA-N
Compound name
3-cyclohexyl-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

36
References

203
Patents

256.10995 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11723 157.3
[M+Na]+ 279.09917 170.8
[M+NH4]+ 274.14377 166.2
[M+K]+ 295.07311 163.4
[M-H]- 255.10267 161.6
[M+Na-2H]- 277.08462 163.5
[M]+ 256.10940 160.4
[M]- 256.11050 160.4
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