CID 504898

4-[(2-naphthylmethyl)(3-nitrophenyl)amino]-2,4-dioxobutanoic acid

Structural Information

Molecular Formula
C21H16N2O6
SMILES
C1=CC=C2C=C(C=CC2=C1)CN(C3=CC(=CC=C3)[N+](=O)[O-])C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C21H16N2O6/c24-19(21(26)27)12-20(25)22(17-6-3-7-18(11-17)23(28)29)13-14-8-9-15-4-1-2-5-16(15)10-14/h1-11H,12-13H2,(H,26,27)
InChIKey
NSZXKXWDVWOERP-UHFFFAOYSA-N
Compound name
4-[N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.10083 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.10811 187.4
[M+Na]+ 415.09005 189.7
[M-H]- 391.09355 194.0
[M+NH4]+ 410.13465 196.7
[M+K]+ 431.06399 183.6
[M+H-H2O]+ 375.09809 182.4
[M+HCOO]- 437.09903 208.0
[M+CH3COO]- 451.11468 217.5
[M+Na-2H]- 413.07550 191.2
[M]+ 392.10028 187.0
[M]- 392.10138 187.0
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.