CID 102194316

2,6-naphthalenedione, 1,3,4,4a,5,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, [1s-(1alpha,4beta,4abeta,8abeta)]-

Structural Information

Molecular Formula
C15H22O2
SMILES
CC1CC(=O)C(C2C1CC(=O)C(=C2)C)C(C)C
InChI
InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3
InChIKey
CUTPLKRCZNTUMR-UHFFFAOYSA-N
Compound name
4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.16199 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 152.6
[M+Na]+ 257.151208 159.6
[M-H]- 233.154714 156.8
[M+NH4]+ 252.195813 172.3
[M+K]+ 273.125148 156.8
[M+H-H2O]+ 217.159250 147.3
[M+HCOO]- 279.160191 168.9
[M+CH3COO]- 293.175841 197.5
[M+Na-2H]- 255.136656 152.5
[M]+ 234.16144142 150.4
[M]- 234.16253858 150.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.