CID 11461661

Brn 4269961

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₆

SMILES

CC1=C(C(C2=C(N1)COC2=O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C16H14N2O6/c1-8-12(15(19)23-2)13(14-11(17-8)7-24-16(14)20)9-4-3-5-10(6-9)18(21)22/h3-6,13,17H,7H2,1-2H3

InChIKey

DEIUTHFTSPBIER-UHFFFAOYSA-N

Compound name

methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 330.08517 Da
Monoisotopic Mass: 1.6
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]+	331.092446	172.6
[M+Na]+	353.074388	179.3
[M-H]-	329.077894	178.8
[M+NH4]+	348.118993	184.9
[M+K]+	369.048328	173.0
[M+H-H2O]+	313.082430	169.8
[M+HCOO]-	375.083371	191.1
[M+CH3COO]-	389.099021	200.8
[M+Na-2H]-	351.059836	176.3
[M]+	330.08462142	172.4
[M]-	330.08571858	172.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe