CID 85491

16554-45-3

Structural Information

Molecular Formula

C₇H₈N₂O₃

SMILES

COC1=CC=CC(=C1N)[N+](=O)[O-]

InChI

InChI=1S/C7H8N2O3/c1-12-6-4-2-3-5(7(6)8)9(10)11/h2-4H,8H2,1H3

InChIKey

NDKWDGCTUOOAPF-UHFFFAOYSA-N

Compound name

2-methoxy-6-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 677
Patents: 168.0535 Da
Monoisotopic Mass: 0.7
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]+	169.06078	130.2
[M+Na]+	191.04272	138.2
[M-H]-	167.04622	134.1
[M+NH4]+	186.08732	149.7
[M+K]+	207.01666	133.1
[M+H-H2O]+	151.05076	129.1
[M+HCOO]-	213.05170	157.2
[M+CH3COO]-	227.06735	174.8
[M+Na-2H]-	189.02817	138.3
[M]+	168.05295	128.7
[M]-	168.05405	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe