CID 57953879

1-(1-tert-butyl-1h-pyrazol-3-yl)ethan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

166.11061 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.11789 136.8
[M+Na]+ 189.09983 145.7
[M-H]- 165.10333 138.3
[M+NH4]+ 184.14443 157.0
[M+K]+ 205.07377 144.8
[M+H-H2O]+ 149.10787 130.7
[M+HCOO]- 211.10881 157.4
[M+CH3COO]- 225.12446 179.5
[M+Na-2H]- 187.08528 141.5
[M]+ 166.11006 138.5
[M]- 166.11116 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