CID 569369

2-methyl-1-phenylbutane-1,3-dione

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

176.08372 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.090996 137.1
[M+Na]+ 199.072938 143.5
[M-H]- 175.076444 140.7
[M+NH4]+ 194.117543 157.0
[M+K]+ 215.046878 142.4
[M+H-H2O]+ 159.080980 131.4
[M+HCOO]- 221.081921 159.0
[M+CH3COO]- 235.097571 182.2
[M+Na-2H]- 197.058386 140.7
[M]+ 176.08317142 137.4
[M]- 176.08426858 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