CID 25091946

Schembl9171186

Structural Information

Molecular Formula
C14H22O
SMILES
CC(CC(=O)C1C=CC=C1)CC(C)(C)C
InChI
InChI=1S/C14H22O/c1-11(10-14(2,3)4)9-13(15)12-7-5-6-8-12/h5-8,11-12H,9-10H2,1-4H3
InChIKey
YJAKOQQWRVCIDQ-UHFFFAOYSA-N
Compound name
1-cyclopenta-2,4-dien-1-yl-3,5,5-trimethylhexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

206.16707 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.17435 152.2
[M+Na]+ 229.15629 157.8
[M-H]- 205.15979 155.4
[M+NH4]+ 224.20089 173.1
[M+K]+ 245.13023 156.1
[M+H-H2O]+ 189.16433 147.0
[M+HCOO]- 251.16527 172.7
[M+CH3COO]- 265.18092 189.0
[M+Na-2H]- 227.14174 153.7
[M]+ 206.16652 153.6
[M]- 206.16762 153.6
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

No patent data available for this compound.