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

literature stripe

Patent stripe

patents stripe