CID 504899

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

Structural Information

Molecular Formula
C21H17NO4
SMILES
C1=CC=C(C=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C21H17NO4/c23-19(21(25)26)13-20(24)22(18-8-2-1-3-9-18)14-15-10-11-16-6-4-5-7-17(16)12-15/h1-12H,13-14H2,(H,25,26)
InChIKey
QGWRYUFMGLQUNV-UHFFFAOYSA-N
Compound name
4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.11575 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12303 180.4
[M+Na]+ 370.10497 184.3
[M-H]- 346.10847 187.1
[M+NH4]+ 365.14957 192.8
[M+K]+ 386.07891 181.2
[M+H-H2O]+ 330.11301 171.3
[M+HCOO]- 392.11395 200.3
[M+CH3COO]- 406.12960 215.6
[M+Na-2H]- 368.09042 183.0
[M]+ 347.11520 181.1
[M]- 347.11630 181.1
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.