CID 71360448

2-methyl-6-(4-methylphenyl)heptan-3-one

Structural Information

Molecular Formula
C15H22O
SMILES
CC1=CC=C(C=C1)C(C)CCC(=O)C(C)C
InChI
InChI=1S/C15H22O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,11,13H,7,10H2,1-4H3
InChIKey
UWAKTEDKARQVDV-UHFFFAOYSA-N
Compound name
2-methyl-6-(4-methylphenyl)heptan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

218.16707 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.174346 153.0
[M+Na]+ 241.156288 158.4
[M-H]- 217.159794 156.2
[M+NH4]+ 236.200893 171.7
[M+K]+ 257.130228 156.4
[M+H-H2O]+ 201.164330 147.0
[M+HCOO]- 263.165271 173.1
[M+CH3COO]- 277.180921 194.3
[M+Na-2H]- 239.141736 153.7
[M]+ 218.16652142 154.4
[M]- 218.16761858 154.4
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.