CID 57218689

2-methyl-1-phenylpentan-3-one

Structural Information

Molecular Formula
C12H16O
SMILES
CCC(=O)C(C)CC1=CC=CC=C1
InChI
InChI=1S/C12H16O/c1-3-12(13)10(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKey
DTLXHCFHRITUHW-UHFFFAOYSA-N
Compound name
2-methyl-1-phenylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

176.12012 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 140.6
[M+Na]+ 199.10934 152.9
[M+NH4]+ 194.15394 149.3
[M+K]+ 215.08328 146.1
[M-H]- 175.11284 142.8
[M+Na-2H]- 197.09479 147.4
[M]+ 176.11957 142.9
[M]- 176.12067 142.9
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