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]+ 269.11723 161.5
[M+Na]+ 291.09917 166.8
[M-H]- 267.10267 166.5
[M+NH4]+ 286.14377 176.4
[M+K]+ 307.07311 163.4
[M+H-H2O]+ 251.10721 154.0
[M+HCOO]- 313.10815 181.3
[M+CH3COO]- 327.12380 196.7
[M+Na-2H]- 289.08462 163.1
[M]+ 268.10940 161.1
[M]- 268.11050 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.