CID 39753

N-((2,4-dichlorophenoxy)acetyl)-l-alanine

Structural Information

Molecular Formula
C11H11Cl2NO4
SMILES
CC(C(=O)O)NC(=O)COC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C11H11Cl2NO4/c1-6(11(16)17)14-10(15)5-18-9-3-2-7(12)4-8(9)13/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17)
InChIKey
SHQGIYUBFHJOPP-UHFFFAOYSA-N
Compound name
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

291.0065 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.01378 156.6
[M+Na]+ 313.99572 164.6
[M-H]- 289.99922 158.8
[M+NH4]+ 309.04032 172.7
[M+K]+ 329.96966 160.4
[M+H-H2O]+ 274.00376 152.8
[M+HCOO]- 336.00470 169.1
[M+CH3COO]- 350.02035 198.8
[M+Na-2H]- 311.98117 157.8
[M]+ 291.00595 161.3
[M]- 291.00705 161.3
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.