CID 289989

5-amino-3-methyl-4-nitroisoxazole

Structural Information

Molecular Formula

C₄H₅N₃O₃

SMILES

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

InChI

InChI=1S/C4H5N3O3/c1-2-3(7(8)9)4(5)10-6-2/h5H2,1H3

InChIKey

NRYUCAPNMJIWFE-UHFFFAOYSA-N

Compound name

3-methyl-4-nitro-1,2-oxazol-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 143.0331 Da
Monoisotopic Mass: 0.8
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]+	144.040376	123.1
[M+Na]+	166.022318	132.1
[M-H]-	142.025824	126.6
[M+NH4]+	161.066923	142.6
[M+K]+	181.996258	128.6
[M+H-H2O]+	126.030360	121.8
[M+HCOO]-	188.031301	149.5
[M+CH3COO]-	202.046951	168.4
[M+Na-2H]-	164.007766	131.9
[M]+	143.03255142	122.0
[M]-	143.03364858	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe