CID 505561

Tert-butyl 4-[n-[(1-bromo-2-naphthyl)methyl]-3,4-dichloro-anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C25H22BrCl2NO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=C(C2=CC=CC=C2C=C1)Br)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C25H22BrCl2NO4/c1-25(2,3)33-24(32)21(30)13-22(31)29(17-10-11-19(27)20(28)12-17)14-16-9-8-15-6-4-5-7-18(15)23(16)26/h4-12H,13-14H2,1-3H3
InChIKey
ZUNBQHUHACLAME-UHFFFAOYSA-N
Compound name
tert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.0109 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.01818 215.3
[M+Na]+ 572.00012 225.0
[M-H]- 548.00362 225.3
[M+NH4]+ 567.04472 227.0
[M+K]+ 587.97406 212.3
[M+H-H2O]+ 532.00816 213.9
[M+HCOO]- 594.00910 222.5
[M+CH3COO]- 608.02475 245.0
[M+Na-2H]- 569.98557 215.5
[M]+ 549.01035 241.6
[M]- 549.01145 241.6
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.