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]+ 334.060746 169.7
[M+Na]+ 356.042688 176.2
[M-H]- 332.046194 171.5
[M+NH4]+ 351.087293 184.1
[M+K]+ 372.016628 171.9
[M+H-H2O]+ 316.050730 165.5
[M+HCOO]- 378.051671 180.4
[M+CH3COO]- 392.067321 208.5
[M+Na-2H]- 354.028136 168.2
[M]+ 333.05292142 175.0
[M]- 333.05401858 175.0
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.