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]+ 207.174346 152.2
[M+Na]+ 229.156288 157.8
[M-H]- 205.159794 155.4
[M+NH4]+ 224.200893 173.1
[M+K]+ 245.130228 156.1
[M+H-H2O]+ 189.164330 147.0
[M+HCOO]- 251.165271 172.7
[M+CH3COO]- 265.180921 189.0
[M+Na-2H]- 227.141736 153.7
[M]+ 206.16652142 153.6
[M]- 206.16761858 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.