CID 71586808

Dehydronootkatone

Structural Information

Molecular Formula
C15H20O
SMILES
C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](C=C2)C(=C)C)C
InChI
InChI=1S/C15H20O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h5-6,8,11-12H,1,7,9H2,2-4H3/t11-,12-,15+/m1/s1
InChIKey
PHRADXUJOZKVDN-JMSVASOKSA-N
Compound name
(4R,4aS,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

49
Patents

216.15141 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.15869 151.1
[M+Na]+ 239.14063 163.7
[M+NH4]+ 234.18523 161.9
[M+K]+ 255.11457 154.3
[M-H]- 215.14413 154.0
[M+Na-2H]- 237.12608 157.1
[M]+ 216.15086 153.9
[M]- 216.15196 153.9
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

patents stripe