CID 111756

Einecs 272-953-2

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 169.6
[M+Na]+ 341.04302 177.5
[M-H]- 317.04652 172.8
[M+NH4]+ 336.08762 185.3
[M+K]+ 357.01696 172.6
[M+H-H2O]+ 301.05106 164.8
[M+HCOO]- 363.05200 184.5
[M+CH3COO]- 377.06765 209.7
[M+Na-2H]- 339.02847 170.5
[M]+ 318.05325 175.4
[M]- 318.05435 175.4
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.