CID 10336256

1,4-naphthalenedione, 6-[2-(2,2-dimethyl-6-methylene-3-oxocyclohexyl)ethyl]-

Structural Information

Molecular Formula
C21H22O3
SMILES
CC1(C(C(=C)CCC1=O)CCC2=CC3=C(C=C2)C(=O)C=CC3=O)C
InChI
InChI=1S/C21H22O3/c1-13-4-11-20(24)21(2,3)17(13)8-6-14-5-7-15-16(12-14)19(23)10-9-18(15)22/h5,7,9-10,12,17H,1,4,6,8,11H2,2-3H3
InChIKey
GFDZIJNGYPUQEC-UHFFFAOYSA-N
Compound name
6-[2-(2,2-dimethyl-6-methylidene-3-oxocyclohexyl)ethyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.1569 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.16418 173.8
[M+Na]+ 345.14612 182.1
[M-H]- 321.14962 181.2
[M+NH4]+ 340.19072 191.4
[M+K]+ 361.12006 176.6
[M+H-H2O]+ 305.15416 166.4
[M+HCOO]- 367.15510 191.0
[M+CH3COO]- 381.17075 211.9
[M+Na-2H]- 343.13157 174.5
[M]+ 322.15635 172.4
[M]- 322.15745 172.4
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

No patent data available for this compound.