CID 261410

3,5-dimethyl-4-nitroisoxazole

Structural Information

Molecular Formula
C5H6N2O3
SMILES
CC1=C(C(=NO1)C)[N+](=O)[O-]
InChI
InChI=1S/C5H6N2O3/c1-3-5(7(8)9)4(2)10-6-3/h1-2H3
InChIKey
PMQFLWLYAXYFHG-UHFFFAOYSA-N
Compound name
3,5-dimethyl-4-nitro-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

149
Patents

142.03784 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.04512 124.0
[M+Na]+ 165.02706 133.7
[M-H]- 141.03056 128.0
[M+NH4]+ 160.07166 144.4
[M+K]+ 181.00100 130.5
[M+H-H2O]+ 125.03510 123.2
[M+HCOO]- 187.03604 149.8
[M+CH3COO]- 201.05169 167.5
[M+Na-2H]- 163.01251 132.9
[M]+ 142.03729 125.1
[M]- 142.03839 125.1
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