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
2
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]+ 319.061076 169.6
[M+Na]+ 341.043018 177.5
[M-H]- 317.046524 172.8
[M+NH4]+ 336.087623 185.3
[M+K]+ 357.016958 172.6
[M+H-H2O]+ 301.051060 164.8
[M+HCOO]- 363.052001 184.5
[M+CH3COO]- 377.067651 209.7
[M+Na-2H]- 339.028466 170.5
[M]+ 318.05325142 175.4
[M]- 318.05434858 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.