CID 39682

4-methylamino-3-nitrocoumarin

Structural Information

Molecular Formula

C₁₀H₈N₂O₄

SMILES

CNC1=C(C(=O)OC2=CC=CC=C21)[N+](=O)[O-]

InChI

InChI=1S/C10H8N2O4/c1-11-8-6-4-2-3-5-7(6)16-10(13)9(8)12(14)15/h2-5,11H,1H3

InChIKey

YEMWREDUHDSXOD-UHFFFAOYSA-N

Compound name

4-(methylamino)-3-nitrochromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 220.0484 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]+	221.05568	140.7
[M+Na]+	243.03762	149.6
[M-H]-	219.04112	146.8
[M+NH4]+	238.08222	158.0
[M+K]+	259.01156	144.3
[M+H-H2O]+	203.04566	138.7
[M+HCOO]-	265.04660	166.5
[M+CH3COO]-	279.06225	184.8
[M+Na-2H]-	241.02307	152.0
[M]+	220.04785	141.8
[M]-	220.04895	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe