CID 21408

1-phenylpentane-1,3-dione

Structural Information

Molecular Formula
C11H12O2
SMILES
CCC(=O)CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H12O2/c1-2-10(12)8-11(13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey
NKXMBTKMOVMBPH-UHFFFAOYSA-N
Compound name
1-phenylpentane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

349
Patents

176.08372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.09100 138.3
[M+Na]+ 199.07294 150.4
[M+NH4]+ 194.11754 146.4
[M+K]+ 215.04688 144.3
[M-H]- 175.07644 139.8
[M+Na-2H]- 197.05839 144.8
[M]+ 176.08317 140.3
[M]- 176.08427 140.3
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