CID 206210

4,4-dimethoxy-2-phenylbutanoic acid

Structural Information

Molecular Formula
C12H16O4
SMILES
COC(CC(C1=CC=CC=C1)C(=O)O)OC
InChI
InChI=1S/C12H16O4/c1-15-11(16-2)8-10(12(13)14)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3,(H,13,14)
InChIKey
UPUSOXYCPGGPRN-UHFFFAOYSA-N
Compound name
4,4-dimethoxy-2-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.10486 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11214 150.3
[M+Na]+ 247.09408 155.3
[M-H]- 223.09758 152.1
[M+NH4]+ 242.13868 167.4
[M+K]+ 263.06802 154.8
[M+H-H2O]+ 207.10212 144.0
[M+HCOO]- 269.10306 170.5
[M+CH3COO]- 283.11871 187.6
[M+Na-2H]- 245.07953 152.7
[M]+ 224.10431 152.6
[M]- 224.10541 152.6
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.