CID 233402

3-phenyl-2,4-pentanedione

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

814
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 137.1
[M+Na]+ 199.07294 143.5
[M-H]- 175.07644 140.7
[M+NH4]+ 194.11754 157.0
[M+K]+ 215.04688 142.4
[M+H-H2O]+ 159.08098 131.4
[M+HCOO]- 221.08192 159.0
[M+CH3COO]- 235.09757 182.2
[M+Na-2H]- 197.05839 140.7
[M]+ 176.08317 137.4
[M]- 176.08427 137.4
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