CID 80108

1-phenylnonan-1-one

Structural Information

Molecular Formula
C15H22O
SMILES
CCCCCCCCC(=O)C1=CC=CC=C1
InChI
InChI=1S/C15H22O/c1-2-3-4-5-6-10-13-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
InChIKey
PFUPABFCHVRLLY-UHFFFAOYSA-N
Compound name
1-phenylnonan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

616
Patents

218.16707 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 154.1
[M+Na]+ 241.15629 159.0
[M-H]- 217.15979 156.6
[M+NH4]+ 236.20089 172.5
[M+K]+ 257.13023 156.0
[M+H-H2O]+ 201.16433 147.4
[M+HCOO]- 263.16527 176.1
[M+CH3COO]- 277.18092 191.5
[M+Na-2H]- 239.14174 157.8
[M]+ 218.16652 156.3
[M]- 218.16762 156.3
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