CID 16220430

37622-89-2

Structural Information

Molecular Formula
C8H10N2O3
SMILES
CCOC(=O)C1=CC(=NN1)C(=O)C
InChI
InChI=1S/C8H10N2O3/c1-3-13-8(12)7-4-6(5(2)11)9-10-7/h4H,3H2,1-2H3,(H,9,10)
InChIKey
DUGSTTIFTRKIBL-UHFFFAOYSA-N
Compound name
ethyl 3-acetyl-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
Patents

182.06914 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.076416 137.8
[M+Na]+ 205.058358 146.0
[M-H]- 181.061864 137.7
[M+NH4]+ 200.102963 156.1
[M+K]+ 221.032298 144.8
[M+H-H2O]+ 165.066400 131.1
[M+HCOO]- 227.067341 158.4
[M+CH3COO]- 241.082991 177.6
[M+Na-2H]- 203.043806 140.5
[M]+ 182.06859142 139.1
[M]- 182.06968858 139.1
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