CID 1732888

Dimethyl 5-{[4-(2,4-dichlorophenoxy)butanoyl]amino}isophthalate

Structural Information

Molecular Formula
C20H19Cl2NO6
SMILES
COC(=O)C1=CC(=CC(=C1)NC(=O)CCCOC2=C(C=C(C=C2)Cl)Cl)C(=O)OC
InChI
InChI=1S/C20H19Cl2NO6/c1-27-19(25)12-8-13(20(26)28-2)10-15(9-12)23-18(24)4-3-7-29-17-6-5-14(21)11-16(17)22/h5-6,8-11H,3-4,7H2,1-2H3,(H,23,24)
InChIKey
MAFDMAFKFQZVDD-UHFFFAOYSA-N
Compound name
dimethyl 5-[4-(2,4-dichlorophenoxy)butanoylamino]benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.05893 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.06621 194.7
[M+Na]+ 462.04815 202.2
[M-H]- 438.05165 201.2
[M+NH4]+ 457.09275 205.4
[M+K]+ 478.02209 198.0
[M+H-H2O]+ 422.05619 188.0
[M+HCOO]- 484.05713 207.7
[M+CH3COO]- 498.07278 227.9
[M+Na-2H]- 460.03360 193.3
[M]+ 439.05838 205.1
[M]- 439.05948 205.1
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.