CID 45121230

2-isopropyl-1,5-dimethyl-1h-pyrazol-3(2h)-one

Structural Information

Molecular Formula
C8H14N2O
SMILES
CC1=CC(=O)N(N1C)C(C)C
InChI
InChI=1S/C8H14N2O/c1-6(2)10-8(11)5-7(3)9(10)4/h5-6H,1-4H3
InChIKey
VZHPEWOXZBDJIY-UHFFFAOYSA-N
Compound name
1,5-dimethyl-2-propan-2-ylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

154.11061 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.117886 130.8
[M+Na]+ 177.099828 141.5
[M-H]- 153.103334 132.8
[M+NH4]+ 172.144433 152.0
[M+K]+ 193.073768 140.3
[M+H-H2O]+ 137.107870 124.8
[M+HCOO]- 199.108811 153.3
[M+CH3COO]- 213.124461 179.3
[M+Na-2H]- 175.085276 134.0
[M]+ 154.11006142 133.4
[M]- 154.11115858 133.4
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