CID 14770314

2-methyl-1-(4-pentylphenyl)propan-1-one

Structural Information

Molecular Formula
C15H22O
SMILES
CCCCCC1=CC=C(C=C1)C(=O)C(C)C
InChI
InChI=1S/C15H22O/c1-4-5-6-7-13-8-10-14(11-9-13)15(16)12(2)3/h8-12H,4-7H2,1-3H3
InChIKey
JTUWJRNEYNBPMV-UHFFFAOYSA-N
Compound name
2-methyl-1-(4-pentylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

218.16707 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.174346 153.3
[M+Na]+ 241.156288 158.9
[M-H]- 217.159794 156.4
[M+NH4]+ 236.200893 172.0
[M+K]+ 257.130228 156.4
[M+H-H2O]+ 201.164330 147.1
[M+HCOO]- 263.165271 174.3
[M+CH3COO]- 277.180921 193.5
[M+Na-2H]- 239.141736 155.2
[M]+ 218.16652142 155.3
[M]- 218.16761858 155.3
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