CID 136371

1-phenyl-1,4-pentanedione

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

318
Patents

176.08372 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.090996 137.3
[M+Na]+ 199.072938 144.0
[M-H]- 175.076444 140.8
[M+NH4]+ 194.117543 157.2
[M+K]+ 215.046878 142.4
[M+H-H2O]+ 159.080980 131.5
[M+HCOO]- 221.081921 160.2
[M+CH3COO]- 235.097571 181.3
[M+Na-2H]- 197.058386 142.1
[M]+ 176.08317142 138.2
[M]- 176.08426858 138.2
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