CID 504947

3-fluoro-4-[n-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C21H16FNO4
SMILES
C1=CC=C(C=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)C(C(=O)C(=O)O)F
InChI
InChI=1S/C21H16FNO4/c22-18(19(24)21(26)27)20(25)23(17-8-2-1-3-9-17)13-14-10-11-15-6-4-5-7-16(15)12-14/h1-12,18H,13H2,(H,26,27)
InChIKey
HEHMYICZNUUUNR-UHFFFAOYSA-N
Compound name
3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.10632 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.11360 183.2
[M+Na]+ 388.09554 186.9
[M-H]- 364.09904 188.5
[M+NH4]+ 383.14014 194.7
[M+K]+ 404.06948 183.9
[M+H-H2O]+ 348.10358 173.3
[M+HCOO]- 410.10452 201.0
[M+CH3COO]- 424.12017 219.1
[M+Na-2H]- 386.08099 184.1
[M]+ 365.10577 182.4
[M]- 365.10687 182.4
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.