CID 539567

2,4,4-trimethyl-3-(3-oxobutyl)cyclohexa-2,5-dien-1-one

Structural Information

Molecular Formula
C13H18O2
SMILES
CC1=C(C(C=CC1=O)(C)C)CCC(=O)C
InChI
InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h7-8H,5-6H2,1-4H3
InChIKey
FQBSMSHWOZHTFV-UHFFFAOYSA-N
Compound name
2,4,4-trimethyl-3-(3-oxobutyl)cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.13068 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 143.0
[M+Na]+ 229.119898 151.8
[M-H]- 205.123404 147.3
[M+NH4]+ 224.164503 164.8
[M+K]+ 245.093838 149.9
[M+H-H2O]+ 189.127940 138.7
[M+HCOO]- 251.128881 164.8
[M+CH3COO]- 265.144531 189.9
[M+Na-2H]- 227.105346 146.5
[M]+ 206.13013142 145.5
[M]- 206.13122858 145.5
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

No patent data available for this compound.