CID 3006137

Chembl189241

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₆

SMILES

COC1=C(C=C(C=C1)CNC(=O)C2=CC=C(O2)[N+](=O)[O-])OC

InChI

InChI=1S/C14H14N2O6/c1-20-10-4-3-9(7-12(10)21-2)8-15-14(17)11-5-6-13(22-11)16(18)19/h3-7H,8H2,1-2H3,(H,15,17)

InChIKey

CEAFNCIWVHEPAM-UHFFFAOYSA-N

Compound name

N-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 306.08517 Da
Monoisotopic Mass: 2.2
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]+	307.09245	167.3
[M+Na]+	329.07439	173.3
[M-H]-	305.07789	175.2
[M+NH4]+	324.11899	181.2
[M+K]+	345.04833	168.9
[M+H-H2O]+	289.08243	164.2
[M+HCOO]-	351.08337	193.3
[M+CH3COO]-	365.09902	199.3
[M+Na-2H]-	327.05984	172.8
[M]+	306.08462	170.9
[M]-	306.08572	170.9

Literature stripe

literature stripe

Patent stripe

patents stripe