CID 111756

68921-70-0

Structural Information

Molecular Formula
C13H16Cl2N2O3
SMILES
CC(=O)NC1=CC(=C(C=C1NCCCC(=O)OC)Cl)Cl
InChI
InChI=1S/C13H16Cl2N2O3/c1-8(18)17-12-7-10(15)9(14)6-11(12)16-5-3-4-13(19)20-2/h6-7,16H,3-5H2,1-2H3,(H,17,18)
InChIKey
ISHOUVWLWQRCDZ-UHFFFAOYSA-N
Compound name
methyl 4-(2-acetamido-4,5-dichloroanilino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0538 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.06108 169.1
[M+Na]+ 341.04302 180.1
[M+NH4]+ 336.08762 175.3
[M+K]+ 357.01696 173.8
[M-H]- 317.04652 170.2
[M+Na-2H]- 339.02847 173.1
[M]+ 318.05325 171.2
[M]- 318.05435 171.2
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.