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

35
Patents

216.15141 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.158686 148.5
[M+Na]+ 239.140628 155.8
[M-H]- 215.144134 152.8
[M+NH4]+ 234.185233 170.6
[M+K]+ 255.114568 152.4
[M+H-H2O]+ 199.148670 143.4
[M+HCOO]- 261.149611 166.2
[M+CH3COO]- 275.165261 192.1
[M+Na-2H]- 237.126076 151.7
[M]+ 216.15086142 145.8
[M]- 216.15195858 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