CID 12240767

Ethyl 5-formyl-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C7H8N2O3
SMILES
CCOC(=O)C1=C(NN=C1)C=O
InChI
InChI=1S/C7H8N2O3/c1-2-12-7(11)5-3-8-9-6(5)4-10/h3-4H,2H2,1H3,(H,8,9)
InChIKey
JLORBYOOJMLUMJ-UHFFFAOYSA-N
Compound name
ethyl 5-formyl-1H-pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

168.0535 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06078 133.0
[M+Na]+ 191.04272 141.9
[M-H]- 167.04622 133.0
[M+NH4]+ 186.08732 151.9
[M+K]+ 207.01666 140.5
[M+H-H2O]+ 151.05076 126.3
[M+HCOO]- 213.05170 154.9
[M+CH3COO]- 227.06735 173.7
[M+Na-2H]- 189.02817 137.5
[M]+ 168.05295 134.6
[M]- 168.05405 134.6
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