CID 504954

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

Structural Information

Molecular Formula
C23H25Cl2N3O5
SMILES
CN(C)CCN(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/C23H25Cl2N3O5/c1-26(2)10-11-27(3)22(31)16-5-7-17(8-6-16)28(21(30)13-20(29)23(32)33)14-15-4-9-18(24)19(25)12-15/h4-9,12H,10-11,13-14H2,1-3H3,(H,32,33)
InChIKey
ZHBLSMFJYGFKRG-UHFFFAOYSA-N
Compound name
4-[N-[(3,4-dichlorophenyl)methyl]-4-[2-(dimethylamino)ethyl-methylcarbamoyl]anilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.11713 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.12441 212.2
[M+Na]+ 516.10635 215.9
[M-H]- 492.10985 220.6
[M+NH4]+ 511.15095 220.7
[M+K]+ 532.08029 214.0
[M+H-H2O]+ 476.11439 204.8
[M+HCOO]- 538.11533 225.5
[M+CH3COO]- 552.13098 251.2
[M+Na-2H]- 514.09180 207.3
[M]+ 493.11658 221.6
[M]- 493.11768 221.6
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.