CID 45095

Isoleucine, n-(2,4-dichlorophenoxyacetyl)-, dl-

Structural Information

Molecular Formula
C14H17Cl2NO4
SMILES
CCC(C)C(C(=O)O)NC(=O)COC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C14H17Cl2NO4/c1-3-8(2)13(14(19)20)17-12(18)7-21-11-5-4-9(15)6-10(11)16/h4-6,8,13H,3,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKey
UGEZCBHKUBUEIT-UHFFFAOYSA-N
Compound name
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.05347 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.06075 171.5
[M+Na]+ 356.04269 181.5
[M+NH4]+ 351.08729 177.0
[M+K]+ 372.01663 177.0
[M-H]- 332.04619 171.0
[M+Na-2H]- 354.02814 174.3
[M]+ 333.05292 173.0
[M]- 333.05402 173.0
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.