CID 45074

Dl-n-(2,4-dichloro-phenoxyacetyl)-3-phenylalanine

Structural Information

Molecular Formula
C17H15Cl2NO4
SMILES
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)COC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C17H15Cl2NO4/c18-12-6-7-15(13(19)9-12)24-10-16(21)20-14(17(22)23)8-11-4-2-1-3-5-11/h1-7,9,14H,8,10H2,(H,20,21)(H,22,23)
InChIKey
YPUCAGJECDDDTR-UHFFFAOYSA-N
Compound name
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

367.0378 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.04508 178.0
[M+Na]+ 390.02702 184.6
[M-H]- 366.03052 182.7
[M+NH4]+ 385.07162 190.5
[M+K]+ 406.00096 179.0
[M+H-H2O]+ 350.03506 172.0
[M+HCOO]- 412.03600 189.9
[M+CH3COO]- 426.05165 212.3
[M+Na-2H]- 388.01247 178.7
[M]+ 367.03725 182.8
[M]- 367.03835 182.8
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

No patent data available for this compound.