CID 505708

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

Structural Information

Molecular Formula
C24H25Cl3N2O5
SMILES
CC(C)C(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/C24H25Cl3N2O5/c1-13(2)24(3,4)34-23(33)20(30)11-21(31)29(12-14-5-8-17(25)19(27)9-14)15-6-7-16(22(28)32)18(26)10-15/h5-10,13H,11-12H2,1-4H3,(H2,28,32)
InChIKey
NXQUQDFIMRQGII-UHFFFAOYSA-N
Compound name
2,3-dimethylbutan-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

526.0829 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.09018 212.9
[M+Na]+ 549.07212 218.3
[M-H]- 525.07562 219.1
[M+NH4]+ 544.11672 220.5
[M+K]+ 565.04606 214.5
[M+H-H2O]+ 509.08016 207.8
[M+HCOO]- 571.08110 217.3
[M+CH3COO]- 585.09675 250.3
[M+Na-2H]- 547.05757 207.0
[M]+ 526.08235 221.7
[M]- 526.08345 221.7
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.