CID 3056868

Brn 0858636

Structural Information

Molecular Formula

C₂₁H₁₉N₃O₄

SMILES

CN1CCCC2=C1N(C3=CC=CC=C3C2=O)CC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H19N3O4/c1-22-12-4-6-17-20(26)16-5-2-3-7-18(16)23(21(17)22)13-19(25)14-8-10-15(11-9-14)24(27)28/h2-3,5,7-11H,4,6,12-13H2,1H3

InChIKey

AKPWFVQYUKUIME-UHFFFAOYSA-N

Compound name

1-methyl-10-[2-(4-nitrophenyl)-2-oxoethyl]-3,4-dihydro-2H-benzo[b][1,8]naphthyridin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 377.13754 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	378.144816	187.6
[M+Na]+	400.126758	193.4
[M-H]-	376.130264	192.9
[M+NH4]+	395.171363	197.1
[M+K]+	416.100698	183.9
[M+H-H2O]+	360.134800	180.9
[M+HCOO]-	422.135741	203.5
[M+CH3COO]-	436.151391	215.4
[M+Na-2H]-	398.112206	193.3
[M]+	377.13699142	185.5
[M]-	377.13808858	185.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.