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 169.7
[M+Na]+ 356.04269 176.2
[M-H]- 332.04619 171.5
[M+NH4]+ 351.08729 184.1
[M+K]+ 372.01663 171.9
[M+H-H2O]+ 316.05073 165.5
[M+HCOO]- 378.05167 180.4
[M+CH3COO]- 392.06732 208.5
[M+Na-2H]- 354.02814 168.2
[M]+ 333.05292 175.0
[M]- 333.05402 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.