CID 505660

1,1-dimethylpropyl 4-[(3-acetylphenyl)(3,4-dichlorobenzyl)amino]-2,4-dioxobutanoate

Structural Information

Molecular Formula
C24H25Cl2NO5
SMILES
CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=CC(=C2)C(=O)C
InChI
InChI=1S/C24H25Cl2NO5/c1-5-24(3,4)32-23(31)21(29)13-22(30)27(14-16-9-10-19(25)20(26)11-16)18-8-6-7-17(12-18)15(2)28/h6-12H,5,13-14H2,1-4H3
InChIKey
NXUIZGMWQFIMCE-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 4-[3-acetyl-N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.111 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.11828 205.7
[M+Na]+ 500.10022 211.4
[M-H]- 476.10372 213.1
[M+NH4]+ 495.14482 215.3
[M+K]+ 516.07416 207.5
[M+H-H2O]+ 460.10826 199.1
[M+HCOO]- 522.10920 215.5
[M+CH3COO]- 536.12485 240.2
[M+Na-2H]- 498.08567 202.5
[M]+ 477.11045 215.6
[M]- 477.11155 215.6
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.