CID 3542775

93290-12-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

168.0535 Da
Monoisotopic Mass

0.6
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

literature stripe

Patent stripe

patents stripe