CID 570692

5-methyl-1-phenylhexan-1-one

Structural Information

Molecular Formula
C13H18O
SMILES
CC(C)CCCC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H18O/c1-11(2)7-6-10-13(14)12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKey
GDLHZUSLTJYZFX-UHFFFAOYSA-N
Compound name
5-methyl-1-phenylhexan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

52
Patents

190.13577 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.143046 144.9
[M+Na]+ 213.124988 150.4
[M-H]- 189.128494 148.0
[M+NH4]+ 208.169593 164.4
[M+K]+ 229.098928 148.4
[M+H-H2O]+ 173.133030 138.8
[M+HCOO]- 235.133971 166.6
[M+CH3COO]- 249.149621 186.3
[M+Na-2H]- 211.110436 148.6
[M]+ 190.13522142 145.8
[M]- 190.13631858 145.8
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