CID 505601

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

Structural Information

Molecular Formula
C25H24FNO4
SMILES
CC(C)(C)OC(=O)C(=O)C(C(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC=CC=C3)F
InChI
InChI=1S/C25H24FNO4/c1-25(2,3)31-24(30)22(28)21(26)23(29)27(20-11-5-4-6-12-20)16-17-13-14-18-9-7-8-10-19(18)15-17/h4-15,21H,16H2,1-3H3
InChIKey
JXMPBPHISZFGGS-UHFFFAOYSA-N
Compound name
tert-butyl 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.16895 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.17623 200.7
[M+Na]+ 444.15817 203.6
[M-H]- 420.16167 207.0
[M+NH4]+ 439.20277 210.8
[M+K]+ 460.13211 201.3
[M+H-H2O]+ 404.16621 190.5
[M+HCOO]- 466.16715 217.1
[M+CH3COO]- 480.18280 232.1
[M+Na-2H]- 442.14362 201.0
[M]+ 421.16840 202.4
[M]- 421.16950 202.4
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.