CID 166364

72928-14-4

Structural Information

Molecular Formula
C14H22O2
SMILES
CC1=CCCC(C1)C(=O)CC(=O)CC(C)C
InChI
InChI=1S/C14H22O2/c1-10(2)7-13(15)9-14(16)12-6-4-5-11(3)8-12/h5,10,12H,4,6-9H2,1-3H3
InChIKey
QASVIWADBJDQAA-UHFFFAOYSA-N
Compound name
5-methyl-1-(3-methylcyclohex-3-en-1-yl)hexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

47
Patents

222.16199 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.16927 153.5
[M+Na]+ 245.15121 157.5
[M-H]- 221.15471 156.1
[M+NH4]+ 240.19581 171.7
[M+K]+ 261.12515 156.1
[M+H-H2O]+ 205.15925 147.6
[M+HCOO]- 267.16019 171.4
[M+CH3COO]- 281.17584 193.2
[M+Na-2H]- 243.13666 152.8
[M]+ 222.16144 152.4
[M]- 222.16254 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

No literature data available for this compound.

Patent stripe

patents stripe