CID 160512

(+)-(s)-ar-turmerone

Structural Information

Molecular Formula
C15H20O
SMILES
CC1=CC=C(C=C1)[C@@H](C)CC(=O)C=C(C)C
InChI
InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1
InChIKey
NAAJVHHFAXWBOK-ZDUSSCGKSA-N
Compound name
(6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

50
References

696
Patents

216.15141 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.15869 151.5
[M+Na]+ 239.14063 157.3
[M-H]- 215.14413 154.8
[M+NH4]+ 234.18523 170.3
[M+K]+ 255.11457 154.7
[M+H-H2O]+ 199.14867 145.6
[M+HCOO]- 261.14961 171.8
[M+CH3COO]- 275.16526 192.8
[M+Na-2H]- 237.12608 152.3
[M]+ 216.15086 152.2
[M]- 216.15196 152.2
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