CID 9543061

4-amino-2-hydroxylamino-6-nitrotoluene

Structural Information

Molecular Formula

C₇H₉N₃O₃

SMILES

CC1=C(C=C(C=C1[N+](=O)[O-])N)NO

InChI

InChI=1S/C7H9N3O3/c1-4-6(9-11)2-5(8)3-7(4)10(12)13/h2-3,9,11H,8H2,1H3

InChIKey

VQMWRUKXHJGSIE-UHFFFAOYSA-N

Compound name

N-(5-amino-2-methyl-3-nitrophenyl)hydroxylamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 183.06439 Da
Monoisotopic Mass: 0.9
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]+	184.071666	132.7
[M+Na]+	206.053608	140.2
[M-H]-	182.057114	135.4
[M+NH4]+	201.098213	150.6
[M+K]+	222.027548	134.1
[M+H-H2O]+	166.061650	131.4
[M+HCOO]-	228.062591	159.1
[M+CH3COO]-	242.078241	178.3
[M+Na-2H]-	204.039056	140.0
[M]+	183.06384142	128.9
[M]-	183.06493858	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe