CID 68457503

2088458-39-1

Structural Information

Molecular Formula
C8H12N2O3
SMILES
CC(C)(C)OC(=O)N1C=CC(=O)N1
InChI
InChI=1S/C8H12N2O3/c1-8(2,3)13-7(12)10-5-4-6(11)9-10/h4-5H,1-3H3,(H,9,11)
InChIKey
NJBGXPJITDKQPS-UHFFFAOYSA-N
Compound name
tert-butyl 5-oxo-1H-pyrazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

230
Patents

184.0848 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.09208 138.9
[M+Na]+ 207.07402 147.9
[M-H]- 183.07752 139.2
[M+NH4]+ 202.11862 157.6
[M+K]+ 223.04796 146.7
[M+H-H2O]+ 167.08206 132.9
[M+HCOO]- 229.08300 158.9
[M+CH3COO]- 243.09865 175.8
[M+Na-2H]- 205.05947 143.6
[M]+ 184.08425 140.2
[M]- 184.08535 140.2
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

No patent data available for this compound.