CID 3054682

Brn 2859896

Structural Information

Molecular Formula
C12H15NO4
SMILES
CC(C1=CC=C(C=C1)NC(C)C(=O)O)C(=O)O
InChI
InChI=1S/C12H15NO4/c1-7(11(14)15)9-3-5-10(6-4-9)13-8(2)12(16)17/h3-8,13H,1-2H3,(H,14,15)(H,16,17)
InChIKey
ZYUBAWABQHWHPM-UHFFFAOYSA-N
Compound name
2-[4-(1-carboxyethylamino)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.10011 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.107386 152.9
[M+Na]+ 260.089328 157.5
[M-H]- 236.092834 153.6
[M+NH4]+ 255.133933 168.4
[M+K]+ 276.063268 156.2
[M+H-H2O]+ 220.097370 146.7
[M+HCOO]- 282.098311 171.7
[M+CH3COO]- 296.113961 191.7
[M+Na-2H]- 258.074776 153.1
[M]+ 237.09956142 151.5
[M]- 237.10065858 151.5
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

No patent data available for this compound.