CID 5051507

Schembl14440019

Structural Information

Molecular Formula

C₉H₁₀N₂O₃

SMILES

CC1=C(C(=C(C=C1)C(=O)C)[N+](=O)[O-])N

InChI

InChI=1S/C9H10N2O3/c1-5-3-4-7(6(2)12)9(8(5)10)11(13)14/h3-4H,10H2,1-2H3

InChIKey

PXONAVDIAVBUFL-UHFFFAOYSA-N

Compound name

1-(3-amino-4-methyl-2-nitrophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 194.06914 Da
Monoisotopic Mass: 1.7
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]+	195.07642	138.9
[M+Na]+	217.05836	151.2
[M+NH4]+	212.10296	146.3
[M+K]+	233.03230	149.1
[M-H]-	193.06186	142.0
[M+Na-2H]-	215.04381	144.0
[M]+	194.06859	141.2
[M]-	194.06969	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe