CID 13967857

B-atlantone

Structural Information

Molecular Formula
C15H22O
SMILES
CC1=CCC(CC1)C(=C)CC(=O)C=C(C)C
InChI
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9,14H,4,6-8,10H2,1-3H3
InChIKey
LRDZCBICVMXPBB-UHFFFAOYSA-N
Compound name
6-methyl-2-(4-methylcyclohex-3-en-1-yl)hepta-1,5-dien-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

218.16707 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 153.3
[M+Na]+ 241.15629 157.3
[M-H]- 217.15979 155.8
[M+NH4]+ 236.20089 171.7
[M+K]+ 257.13023 154.5
[M+H-H2O]+ 201.16433 147.5
[M+HCOO]- 263.16527 170.8
[M+CH3COO]- 277.18092 192.7
[M+Na-2H]- 239.14174 152.1
[M]+ 218.16652 150.3
[M]- 218.16762 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