CID 505575

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

Structural Information

Molecular Formula
C25H23ClN2O6
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C25H23ClN2O6/c1-25(2,3)34-24(31)22(29)14-23(30)27(19-10-11-20(26)21(13-19)28(32)33)15-16-8-9-17-6-4-5-7-18(17)12-16/h4-13H,14-15H2,1-3H3
InChIKey
ZPNJSRXNWBITBM-UHFFFAOYSA-N
Compound name
tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.12445 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.13173 211.9
[M+Na]+ 505.11367 214.9
[M-H]- 481.11717 219.7
[M+NH4]+ 500.15827 219.8
[M+K]+ 521.08761 208.2
[M+H-H2O]+ 465.12171 207.9
[M+HCOO]- 527.12265 226.7
[M+CH3COO]- 541.13830 235.0
[M+Na-2H]- 503.09912 214.6
[M]+ 482.12390 217.2
[M]- 482.12500 217.2
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.