CID 75481195

Ethyl 4-formyl-1-methyl-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C8H10N2O3
SMILES
CCOC(=O)C1=NN(C=C1C=O)C
InChI
InChI=1S/C8H10N2O3/c1-3-13-8(12)7-6(5-11)4-10(2)9-7/h4-5H,3H2,1-2H3
InChIKey
OPBYCPSBPGSNCJ-UHFFFAOYSA-N
Compound name
ethyl 4-formyl-1-methylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

182.06914 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.07642 136.0
[M+Na]+ 205.05836 145.9
[M-H]- 181.06186 137.6
[M+NH4]+ 200.10296 155.5
[M+K]+ 221.03230 145.1
[M+H-H2O]+ 165.06640 129.3
[M+HCOO]- 227.06734 159.1
[M+CH3COO]- 241.08299 180.5
[M+Na-2H]- 203.04381 139.9
[M]+ 182.06859 140.3
[M]- 182.06969 140.3
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