CID 61156801

2-(3-aminopropanamido)-3-(4-hydroxyphenyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C12H16N2O4
SMILES
C1=CC(=CC=C1CC(C(=O)O)NC(=O)CCN)O
InChI
InChI=1S/C12H16N2O4/c13-6-5-11(16)14-10(12(17)18)7-8-1-3-9(15)4-2-8/h1-4,10,15H,5-7,13H2,(H,14,16)(H,17,18)
InChIKey
WGWJYTHWZADNIG-UHFFFAOYSA-N
Compound name
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

252.11101 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.118286 157.3
[M+Na]+ 275.100228 161.2
[M-H]- 251.103734 157.3
[M+NH4]+ 270.144833 171.6
[M+K]+ 291.074168 159.1
[M+H-H2O]+ 235.108270 150.4
[M+HCOO]- 297.109211 177.4
[M+CH3COO]- 311.124861 194.9
[M+Na-2H]- 273.085676 157.9
[M]+ 252.11046142 154.6
[M]- 252.11155858 154.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe