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
3
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 148.5
[M+Na]+ 239.14063 155.8
[M-H]- 215.14413 152.8
[M+NH4]+ 234.18523 170.6
[M+K]+ 255.11457 152.4
[M+H-H2O]+ 199.14867 143.4
[M+HCOO]- 261.14961 166.2
[M+CH3COO]- 275.16526 192.1
[M+Na-2H]- 237.12608 151.7
[M]+ 216.15086 145.8
[M]- 216.15196 145.8
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