CID 57898897

1-tert-butyl-1h-pyrazol-3-ol

Structural Information

Molecular Formula
C7H12N2O
SMILES
CC(C)(C)N1C=CC(=O)N1
InChI
InChI=1S/C7H12N2O/c1-7(2,3)9-5-4-6(10)8-9/h4-5H,1-3H3,(H,8,10)
InChIKey
UIGLGSTVDFNQRV-UHFFFAOYSA-N
Compound name
2-tert-butyl-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

140.09496 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.102236 129.3
[M+Na]+ 163.084178 138.9
[M-H]- 139.087684 129.6
[M+NH4]+ 158.128783 149.9
[M+K]+ 179.058118 137.0
[M+H-H2O]+ 123.092220 123.6
[M+HCOO]- 185.093161 150.0
[M+CH3COO]- 199.108811 170.0
[M+Na-2H]- 161.069626 135.6
[M]+ 140.09441142 128.9
[M]- 140.09550858 128.9
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