CID 21643898

3-methoxy-2-phenylpropanoic acid

Structural Information

Molecular Formula
C10H12O3
SMILES
COCC(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C10H12O3/c1-13-7-9(10(11)12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,12)
InChIKey
CNMVVFOIHOUCQW-UHFFFAOYSA-N
Compound name
3-methoxy-2-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

180.07864 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.085916 138.0
[M+Na]+ 203.067858 144.2
[M-H]- 179.071364 140.1
[M+NH4]+ 198.112463 157.0
[M+K]+ 219.041798 143.1
[M+H-H2O]+ 163.075900 132.2
[M+HCOO]- 225.076841 159.6
[M+CH3COO]- 239.092491 178.6
[M+Na-2H]- 201.053306 142.7
[M]+ 180.07809142 138.7
[M]- 180.07918858 138.7
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