CID 68823

Metbufen

Structural Information

Molecular Formula
C17H16O3
SMILES
CC(CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C17H16O3/c1-12(17(19)20)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,19,20)
InChIKey
FDRDUFLWFSLNFT-UHFFFAOYSA-N
Compound name
2-methyl-4-oxo-4-(4-phenylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

47
Patents

268.10995 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.117226 161.5
[M+Na]+ 291.099168 166.8
[M-H]- 267.102674 166.5
[M+NH4]+ 286.143773 176.4
[M+K]+ 307.073108 163.4
[M+H-H2O]+ 251.107210 154.0
[M+HCOO]- 313.108151 181.3
[M+CH3COO]- 327.123801 196.7
[M+Na-2H]- 289.084616 163.1
[M]+ 268.10940142 161.1
[M]- 268.11049858 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.