CID 136371

1-phenylpentane-1,4-dione

Structural Information

Molecular Formula
C11H12O2
SMILES
CC(=O)CCC(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H12O2/c1-9(12)7-8-11(13)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey
RBLXWIPBPPVLPU-UHFFFAOYSA-N
Compound name
1-phenylpentane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

266
Patents

176.08372 Da
Monoisotopic Mass

1.5
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