CID 442405

Alpha-vetivone

Structural Information

Molecular Formula
C15H22O
SMILES
C[C@@H]1CC(=O)C=C2[C@]1(CC(=C(C)C)CC2)C
InChI
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1
InChIKey
NIIPDXITZPFFTE-ABAIWWIYSA-N
Compound name
(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-4,5,7,8-tetrahydro-3H-naphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

240
Patents

218.16707 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.174346 150.4
[M+Na]+ 241.156288 156.8
[M-H]- 217.159794 154.4
[M+NH4]+ 236.200893 172.4
[M+K]+ 257.130228 153.5
[M+H-H2O]+ 201.164330 145.4
[M+HCOO]- 263.165271 166.6
[M+CH3COO]- 277.180921 191.8
[M+Na-2H]- 239.141736 152.6
[M]+ 218.16652142 146.2
[M]- 218.16761858 146.2
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

patents stripe