CID 13411096

4-methoxy-4-oxo-2-phenylbutanoic acid

Structural Information

Molecular Formula
C11H12O4
SMILES
COC(=O)CC(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C11H12O4/c1-15-10(12)7-9(11(13)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,13,14)
InChIKey
PVVCFPXSLBVQBN-UHFFFAOYSA-N
Compound name
4-methoxy-4-oxo-2-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

208.07356 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.080836 144.4
[M+Na]+ 231.062778 150.2
[M-H]- 207.066284 146.4
[M+NH4]+ 226.107383 162.1
[M+K]+ 247.036718 149.3
[M+H-H2O]+ 191.070820 138.4
[M+HCOO]- 253.071761 165.1
[M+CH3COO]- 267.087411 183.1
[M+Na-2H]- 229.048226 147.3
[M]+ 208.07301142 145.5
[M]- 208.07410858 145.5
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

patents stripe