CID 23886

Dtxsid50995518

Structural Information

Molecular Formula
C13H15Cl2NO4
SMILES
CC(C)C(C(=O)O)NC(=O)COC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C13H15Cl2NO4/c1-7(2)12(13(18)19)16-11(17)6-20-10-4-3-8(14)5-9(10)15/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
GPBUKZZLRKVOJZ-UHFFFAOYSA-N
Compound name
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0378 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.045076 165.1
[M+Na]+ 342.027018 172.0
[M-H]- 318.030524 167.1
[M+NH4]+ 337.071623 180.0
[M+K]+ 358.000958 167.9
[M+H-H2O]+ 302.035060 161.1
[M+HCOO]- 364.036001 176.1
[M+CH3COO]- 378.051651 205.6
[M+Na-2H]- 340.012466 164.1
[M]+ 319.03725142 170.0
[M]- 319.03834858 170.0
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.