CID 505576

Tert-butyl 4-[3,5-dichloro-n-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C25H23Cl2NO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C25H23Cl2NO4/c1-25(2,3)32-24(31)22(29)14-23(30)28(21-12-19(26)11-20(27)13-21)15-16-8-9-17-6-4-5-7-18(17)10-16/h4-13H,14-15H2,1-3H3
InChIKey
YRLSHJSQBIEGRS-UHFFFAOYSA-N
Compound name
tert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.1004 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.10768 207.9
[M+Na]+ 494.08962 214.4
[M-H]- 470.09312 215.8
[M+NH4]+ 489.13422 218.6
[M+K]+ 510.06356 209.4
[M+H-H2O]+ 454.09766 200.6
[M+HCOO]- 516.09860 217.3
[M+CH3COO]- 530.11425 238.1
[M+Na-2H]- 492.07507 207.9
[M]+ 471.09985 216.6
[M]- 471.10095 216.6
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.