CID 505641

2,2,2-trifluoro-1,1-dimethylethyl 4-((3,4-dichlorobenzyl){4-[(dimethylamino)carbonyl]phenyl}amino)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C24H23Cl2F3N2O5
SMILES
CC(C)(C(F)(F)F)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=C(C=C2)C(=O)N(C)C
InChI
InChI=1S/C24H23Cl2F3N2O5/c1-23(2,24(27,28)29)36-22(35)19(32)12-20(33)31(13-14-5-10-17(25)18(26)11-14)16-8-6-15(7-9-16)21(34)30(3)4/h5-11H,12-13H2,1-4H3
InChIKey
BOKQWHDGFZDWHI-UHFFFAOYSA-N
Compound name
(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.0936 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.10088 214.4
[M+Na]+ 569.08282 220.1
[M-H]- 545.08632 219.5
[M+NH4]+ 564.12742 221.6
[M+K]+ 585.05676 217.2
[M+H-H2O]+ 529.09086 205.4
[M+HCOO]- 591.09180 221.4
[M+CH3COO]- 605.10745 254.8
[M+Na-2H]- 567.06827 211.2
[M]+ 546.09305 221.3
[M]- 546.09415 221.3
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.