CID 39870883

2-(1-tert-butyl-1h-pyrazol-4-yl)-2-oxoacetic acid

Structural Information

Molecular Formula
C9H12N2O3
SMILES
CC(C)(C)N1C=C(C=N1)C(=O)C(=O)O
InChI
InChI=1S/C9H12N2O3/c1-9(2,3)11-5-6(4-10-11)7(12)8(13)14/h4-5H,1-3H3,(H,13,14)
InChIKey
POJJDOVBFHAMAZ-UHFFFAOYSA-N
Compound name
2-(1-tert-butylpyrazol-4-yl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.0848 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.09208 142.1
[M+Na]+ 219.07402 150.3
[M-H]- 195.07752 142.3
[M+NH4]+ 214.11862 160.0
[M+K]+ 235.04796 149.3
[M+H-H2O]+ 179.08206 136.1
[M+HCOO]- 241.08300 160.8
[M+CH3COO]- 255.09865 181.0
[M+Na-2H]- 217.05947 145.3
[M]+ 196.08425 143.3
[M]- 196.08535 143.3
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

No patent data available for this compound.