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

11
Patents

218.16707 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.174346 153.2
[M+Na]+ 241.156288 159.1
[M-H]- 217.159794 156.2
[M+NH4]+ 236.200893 172.0
[M+K]+ 257.130228 156.1
[M+H-H2O]+ 201.164330 146.9
[M+HCOO]- 263.165271 175.3
[M+CH3COO]- 277.180921 192.6
[M+Na-2H]- 239.141736 156.3
[M]+ 218.16652142 155.9
[M]- 218.16761858 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