CID 505711

1,1,3-trimethylbutyl 4-[4-carbamoyl-3-chloro-n-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C25H27Cl3N2O5
SMILES
CC(C)CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC(=C(C=C2)C(=O)N)Cl
InChI
InChI=1S/C25H27Cl3N2O5/c1-14(2)12-25(3,4)35-24(34)21(31)11-22(32)30(13-15-5-8-18(26)20(28)9-15)16-6-7-17(23(29)33)19(27)10-16/h5-10,14H,11-13H2,1-4H3,(H2,29,33)
InChIKey
PVDSSTGWRPZLGG-UHFFFAOYSA-N
Compound name
2,4-dimethylpentan-2-yl 4-[4-carbamoyl-3-chloro-N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.0986 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.10588 217.3
[M+Na]+ 563.08782 222.3
[M-H]- 539.09132 223.4
[M+NH4]+ 558.13242 224.4
[M+K]+ 579.06176 218.4
[M+H-H2O]+ 523.09586 212.0
[M+HCOO]- 585.09680 221.5
[M+CH3COO]- 599.11245 253.0
[M+Na-2H]- 561.07327 211.0
[M]+ 540.09805 226.5
[M]- 540.09915 226.5
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.