CID 63812494

2-(1-ethyl-1h-pyrazol-4-yl)-2-oxoacetic acid

Structural Information

Molecular Formula
C7H8N2O3
SMILES
CCN1C=C(C=N1)C(=O)C(=O)O
InChI
InChI=1S/C7H8N2O3/c1-2-9-4-5(3-8-9)6(10)7(11)12/h3-4H,2H2,1H3,(H,11,12)
InChIKey
IYANGQODFXKPHY-UHFFFAOYSA-N
Compound name
2-(1-ethylpyrazol-4-yl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

168.0535 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.060776 132.9
[M+Na]+ 191.042718 141.4
[M-H]- 167.046224 133.0
[M+NH4]+ 186.087323 151.7
[M+K]+ 207.016658 140.5
[M+H-H2O]+ 151.050760 126.3
[M+HCOO]- 213.051701 153.8
[M+CH3COO]- 227.067351 175.3
[M+Na-2H]- 189.028166 136.2
[M]+ 168.05295142 133.9
[M]- 168.05404858 133.9
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