CID 504955

4-[n-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C20H18Cl2N2O5
SMILES
CN(C)C(=O)C1=CC=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C20H18Cl2N2O5/c1-23(2)19(27)13-4-6-14(7-5-13)24(18(26)10-17(25)20(28)29)11-12-3-8-15(21)16(22)9-12/h3-9H,10-11H2,1-2H3,(H,28,29)
InChIKey
VNUOGKTXHNWZCN-UHFFFAOYSA-N
Compound name
4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.05927 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.06655 193.9
[M+Na]+ 459.04849 199.7
[M-H]- 435.05199 201.6
[M+NH4]+ 454.09309 204.6
[M+K]+ 475.02243 196.8
[M+H-H2O]+ 419.05653 187.5
[M+HCOO]- 481.05747 206.7
[M+CH3COO]- 495.07312 234.6
[M+Na-2H]- 457.03394 190.8
[M]+ 436.05872 201.7
[M]- 436.05982 201.7
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.