CID 89826307

1-(1-tert-butyl-1h-pyrazol-4-yl)ethan-1-one

Structural Information

Molecular Formula
C9H14N2O
SMILES
CC(=O)C1=CN(N=C1)C(C)(C)C
InChI
InChI=1S/C9H14N2O/c1-7(12)8-5-10-11(6-8)9(2,3)4/h5-6H,1-4H3
InChIKey
STDCVUSTNUADIO-UHFFFAOYSA-N
Compound name
1-(1-tert-butylpyrazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

166.11061 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.117886 136.8
[M+Na]+ 189.099828 145.7
[M-H]- 165.103334 138.3
[M+NH4]+ 184.144433 157.0
[M+K]+ 205.073768 144.8
[M+H-H2O]+ 149.107870 130.7
[M+HCOO]- 211.108811 157.4
[M+CH3COO]- 225.124461 179.5
[M+Na-2H]- 187.085276 141.5
[M]+ 166.11006142 138.5
[M]- 166.11115858 138.5
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

patents stripe