CID 196216

Beta-turmerone

Structural Information

Molecular Formula
C15H22O
SMILES
CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1
InChI
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3
InChIKey
JIJQKFPGBBEJNF-UHFFFAOYSA-N
Compound name
2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-2-en-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

447
Patents

218.16707 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.174346 153.3
[M+Na]+ 241.156288 157.3
[M-H]- 217.159794 155.8
[M+NH4]+ 236.200893 171.7
[M+K]+ 257.130228 154.5
[M+H-H2O]+ 201.164330 147.5
[M+HCOO]- 263.165271 170.8
[M+CH3COO]- 277.180921 192.7
[M+Na-2H]- 239.141736 152.1
[M]+ 218.16652142 150.3
[M]- 218.16761858 150.3
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