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]+ 225.112136 150.3
[M+Na]+ 247.094078 155.3
[M-H]- 223.097584 152.1
[M+NH4]+ 242.138683 167.4
[M+K]+ 263.068018 154.8
[M+H-H2O]+ 207.102120 144.0
[M+HCOO]- 269.103061 170.5
[M+CH3COO]- 283.118711 187.6
[M+Na-2H]- 245.079526 152.7
[M]+ 224.10431142 152.6
[M]- 224.10540858 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.