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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.