CID 22356652

166313-50-4

Structural Information

Molecular Formula
C9H12N2O3
SMILES
CCOC(=O)C1=C(C(=NN1C)C)C=O
InChI
InChI=1S/C9H12N2O3/c1-4-14-9(13)8-7(5-12)6(2)10-11(8)3/h5H,4H2,1-3H3
InChIKey
WQMZIRBECAVHHJ-UHFFFAOYSA-N
Compound name
ethyl 4-formyl-2,5-dimethylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

196.0848 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.09208 139.9
[M+Na]+ 219.07402 150.3
[M-H]- 195.07752 141.8
[M+NH4]+ 214.11862 159.1
[M+K]+ 235.04796 149.3
[M+H-H2O]+ 179.08206 133.4
[M+HCOO]- 241.08300 162.7
[M+CH3COO]- 255.09865 184.8
[M+Na-2H]- 217.05947 142.6
[M]+ 196.08425 145.0
[M]- 196.08535 145.0
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