CID 504922

4-[3,4-dichloro-n-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C19H16Cl3NO4
SMILES
C1=CC(=CC=C1CCCN(C2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C(=O)O)Cl
InChI
InChI=1S/C19H16Cl3NO4/c20-13-5-3-12(4-6-13)2-1-9-23(18(25)11-17(24)19(26)27)14-7-8-15(21)16(22)10-14/h3-8,10H,1-2,9,11H2,(H,26,27)
InChIKey
BQXTUHMWAFOFLM-UHFFFAOYSA-N
Compound name
4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.0145 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.02178 188.9
[M+Na]+ 450.00372 196.0
[M-H]- 426.00722 194.0
[M+NH4]+ 445.04832 200.0
[M+K]+ 465.97766 190.2
[M+H-H2O]+ 410.01176 183.6
[M+HCOO]- 472.01270 195.7
[M+CH3COO]- 486.02835 225.9
[M+Na-2H]- 447.98917 186.6
[M]+ 427.01395 195.9
[M]- 427.01505 195.9
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.