CID 505620

Tert-butyl 4-((3,4-dichlorobenzyl){3-[(dimethylamino)carbonyl]-4-methylphenyl}amino)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C25H28Cl2N2O5
SMILES
CC1=C(C=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C(=O)OC(C)(C)C)C(=O)N(C)C
InChI
InChI=1S/C25H28Cl2N2O5/c1-15-7-9-17(12-18(15)23(32)28(5)6)29(14-16-8-10-19(26)20(27)11-16)22(31)13-21(30)24(33)34-25(2,3)4/h7-12H,13-14H2,1-6H3
InChIKey
CRNPAGHBTGFHBN-UHFFFAOYSA-N
Compound name
tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.1375 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.14478 213.8
[M+Na]+ 529.12672 219.3
[M-H]- 505.13022 222.8
[M+NH4]+ 524.17132 222.9
[M+K]+ 545.10066 217.0
[M+H-H2O]+ 489.13476 207.1
[M+HCOO]- 551.13570 224.9
[M+CH3COO]- 565.15135 251.2
[M+Na-2H]- 527.11217 209.4
[M]+ 506.13695 225.0
[M]- 506.13805 225.0
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.