CID 26474

5-methyl-5-phenyl-2-hexanone

Structural Information

Molecular Formula
C13H18O
SMILES
CC(=O)CCC(C)(C)C1=CC=CC=C1
InChI
InChI=1S/C13H18O/c1-11(14)9-10-13(2,3)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKey
IFKGKEYWZPTXEY-UHFFFAOYSA-N
Compound name
5-methyl-5-phenylhexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

190.13577 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.14305 144.0
[M+Na]+ 213.12499 150.3
[M-H]- 189.12849 147.4
[M+NH4]+ 208.16959 163.8
[M+K]+ 229.09893 148.3
[M+H-H2O]+ 173.13303 138.5
[M+HCOO]- 235.13397 165.2
[M+CH3COO]- 249.14962 185.8
[M+Na-2H]- 211.11044 149.6
[M]+ 190.13522 145.1
[M]- 190.13632 145.1
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