CID 14367555

(6s)-2-methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one

Structural Information

Molecular Formula
C15H22O
SMILES
CC1=CCC(=CC1)[C@@H](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/h5,8-9,13H,6-7,10H2,1-4H3/t13-/m0/s1
InChIKey
FZPYMZUVXJUAQA-ZDUSSCGKSA-N
Compound name
(6S)-2-methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

668
Patents

218.16707 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 153.2
[M+Na]+ 241.15629 158.0
[M-H]- 217.15979 156.1
[M+NH4]+ 236.20089 171.8
[M+K]+ 257.13023 155.6
[M+H-H2O]+ 201.16433 147.3
[M+HCOO]- 263.16527 172.1
[M+CH3COO]- 277.18092 193.1
[M+Na-2H]- 239.14174 153.0
[M]+ 218.16652 152.4
[M]- 218.16762 152.4
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