CID 23886

7407-66-1

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]+ 320.04508 165.1
[M+Na]+ 342.02702 172.0
[M-H]- 318.03052 167.1
[M+NH4]+ 337.07162 180.0
[M+K]+ 358.00096 167.9
[M+H-H2O]+ 302.03506 161.1
[M+HCOO]- 364.03600 176.1
[M+CH3COO]- 378.05165 205.6
[M+Na-2H]- 340.01247 164.1
[M]+ 319.03725 170.0
[M]- 319.03835 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.