CID 81188

1-phenylpentan-2-one

Structural Information

Molecular Formula
C11H14O
SMILES
CCCC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C11H14O/c1-2-6-11(12)9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKey
NFKAWBGFIMBUMB-UHFFFAOYSA-N
Compound name
1-phenylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1508
Patents

162.10446 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.111736 135.3
[M+Na]+ 185.093678 141.9
[M-H]- 161.097184 138.7
[M+NH4]+ 180.138283 156.0
[M+K]+ 201.067618 140.0
[M+H-H2O]+ 145.101720 129.5
[M+HCOO]- 207.102661 158.7
[M+CH3COO]- 221.118311 179.4
[M+Na-2H]- 183.079126 141.3
[M]+ 162.10391142 136.1
[M]- 162.10500858 136.1
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