CID 483271

3-(1,5-dimethyl-4-nitro-pyrazol-3-yl)-5-methyl-4-nitro-isoxazole

Structural Information

Molecular Formula
C9H9N5O5
SMILES
CC1=C(C(=NN1C)C2=NOC(=C2[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C9H9N5O5/c1-4-8(13(15)16)6(10-12(4)3)7-9(14(17)18)5(2)19-11-7/h1-3H3
InChIKey
PFZSWTPTVCIIMF-UHFFFAOYSA-N
Compound name
3-(1,5-dimethyl-4-nitropyrazol-3-yl)-5-methyl-4-nitro-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.06036 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06764 157.6
[M+Na]+ 290.04958 167.0
[M-H]- 266.05308 163.6
[M+NH4]+ 285.09418 170.5
[M+K]+ 306.02352 158.0
[M+H-H2O]+ 250.05762 158.6
[M+HCOO]- 312.05856 182.6
[M+CH3COO]- 326.07421 187.3
[M+Na-2H]- 288.03503 165.8
[M]+ 267.05981 159.0
[M]- 267.06091 159.0
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

No patent data available for this compound.