CID 483268

3-(2-butyl-5-methyl-4-nitroso-2h-pyrazol-3-yl)-5-methyl-isoxazole

Structural Information

Molecular Formula
C12H16N4O2
SMILES
CCCCN1C(=C(C(=N1)C)N=O)C2=NOC(=C2)C
InChI
InChI=1S/C12H16N4O2/c1-4-5-6-16-12(10-7-8(2)18-15-10)11(14-17)9(3)13-16/h7H,4-6H2,1-3H3
InChIKey
KJVPJXAYSIMCMT-UHFFFAOYSA-N
Compound name
3-(1-butyl-3-methyl-4-nitrosopyrazol-5-yl)-5-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.12732 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.134596 154.4
[M+Na]+ 271.116538 166.1
[M-H]- 247.120044 160.8
[M+NH4]+ 266.161143 171.1
[M+K]+ 287.090478 164.7
[M+H-H2O]+ 231.124580 146.0
[M+HCOO]- 293.125521 180.6
[M+CH3COO]- 307.141171 199.4
[M+Na-2H]- 269.101986 157.8
[M]+ 248.12677142 162.7
[M]- 248.12786858 162.7
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.