CID 483269

3-(1-butyl-5-methyl-4-nitroso-1h-pyrazol-3-yl)-5-methyl-isoxazole

Structural Information

Molecular Formula
C12H16N4O2
SMILES
CCCCN1C(=C(C(=N1)C2=NOC(=C2)C)N=O)C
InChI
InChI=1S/C12H16N4O2/c1-4-5-6-16-9(3)11(14-17)12(13-16)10-7-8(2)18-15-10/h7H,4-6H2,1-3H3
InChIKey
BNZIJMVPGUJGNY-UHFFFAOYSA-N
Compound name
3-(1-butyl-5-methyl-4-nitrosopyrazol-3-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]+ 249.13460 154.4
[M+Na]+ 271.11654 166.1
[M-H]- 247.12004 160.8
[M+NH4]+ 266.16114 171.1
[M+K]+ 287.09048 164.7
[M+H-H2O]+ 231.12458 146.0
[M+HCOO]- 293.12552 180.6
[M+CH3COO]- 307.14117 199.4
[M+Na-2H]- 269.10199 157.8
[M]+ 248.12677 162.7
[M]- 248.12787 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.