CID 4460731

1-(4-methylphenyl)octan-1-one

Structural Information

Molecular Formula
C15H22O
SMILES
CCCCCCCC(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C15H22O/c1-3-4-5-6-7-8-15(16)14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3
InChIKey
HSOGQHYWHXSDLA-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)octan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

218.16707 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 153.2
[M+Na]+ 241.15629 159.1
[M-H]- 217.15979 156.2
[M+NH4]+ 236.20089 172.0
[M+K]+ 257.13023 156.1
[M+H-H2O]+ 201.16433 146.9
[M+HCOO]- 263.16527 175.3
[M+CH3COO]- 277.18092 192.6
[M+Na-2H]- 239.14174 156.3
[M]+ 218.16652 155.9
[M]- 218.16762 155.9
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

patents stripe