CID 101289687

3,7-bisaboladiene-2,8-dione

Structural Information

Molecular Formula
C15H22O2
SMILES
CC1=CCC(CC1=O)/C(=C\C(=O)CC(C)C)/C
InChI
InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5,8,10,13H,6-7,9H2,1-4H3/b12-8-
InChIKey
KXTCYNARSLCXMW-WQLSENKSSA-N
Compound name
2-methyl-5-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

234.16199 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 155.2
[M+Na]+ 257.15121 160.2
[M-H]- 233.15471 158.1
[M+NH4]+ 252.19581 173.2
[M+K]+ 273.12515 158.0
[M+H-H2O]+ 217.15925 149.6
[M+HCOO]- 279.16019 173.0
[M+CH3COO]- 293.17584 195.9
[M+Na-2H]- 255.13666 153.5
[M]+ 234.16144 154.1
[M]- 234.16254 154.1
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