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

34
Patents

143.0331 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.04038 123.1
[M+Na]+ 166.02232 132.1
[M-H]- 142.02582 126.6
[M+NH4]+ 161.06692 142.6
[M+K]+ 181.99626 128.6
[M+H-H2O]+ 126.03036 121.8
[M+HCOO]- 188.03130 149.5
[M+CH3COO]- 202.04695 168.4
[M+Na-2H]- 164.00777 131.9
[M]+ 143.03255 122.0
[M]- 143.03365 122.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.