CID 505552

Tert-butyl 4-[(2-naphthylmethyl)(3-nitrophenyl)amino]-2,4-dioxobutanoate

Structural Information

Molecular Formula
C25H24N2O6
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C25H24N2O6/c1-25(2,3)33-24(30)22(28)15-23(29)26(20-9-6-10-21(14-20)27(31)32)16-17-11-12-18-7-4-5-8-19(18)13-17/h4-14H,15-16H2,1-3H3
InChIKey
JLTBFEBBKTXDSR-UHFFFAOYSA-N
Compound name
tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.16342 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.17070 205.3
[M+Na]+ 471.15264 206.8
[M-H]- 447.15614 212.9
[M+NH4]+ 466.19724 213.3
[M+K]+ 487.12658 201.4
[M+H-H2O]+ 431.16068 200.0
[M+HCOO]- 493.16162 224.4
[M+CH3COO]- 507.17727 230.4
[M+Na-2H]- 469.13809 209.0
[M]+ 448.16287 207.4
[M]- 448.16397 207.4
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.