CID 88701

1-phenylpentan-3-one

Structural Information

Molecular Formula
C11H14O
SMILES
CCC(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C11H14O/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKey
GLVAUXMKXKUEEA-UHFFFAOYSA-N
Compound name
1-phenylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

784
Patents

162.10446 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.11174 136.0
[M+Na]+ 185.09368 148.9
[M+NH4]+ 180.13828 145.0
[M+K]+ 201.06762 141.5
[M-H]- 161.09718 138.5
[M+Na-2H]- 183.07913 143.4
[M]+ 162.10391 138.5
[M]- 162.10501 138.5
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