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

313
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

literature stripe

Patent stripe

patents stripe