CID 58498000

Methyl 3-formyl-1-methyl-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C7H8N2O3
SMILES
CN1C(=CC(=N1)C=O)C(=O)OC
InChI
InChI=1S/C7H8N2O3/c1-9-6(7(11)12-2)3-5(4-10)8-9/h3-4H,1-2H3
InChIKey
VPSIMTTZTQHQNU-UHFFFAOYSA-N
Compound name
methyl 5-formyl-2-methylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
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 131.3
[M+Na]+ 191.04272 141.7
[M-H]- 167.04622 133.1
[M+NH4]+ 186.08732 151.4
[M+K]+ 207.01666 141.1
[M+H-H2O]+ 151.05076 124.9
[M+HCOO]- 213.05170 154.8
[M+CH3COO]- 227.06735 177.5
[M+Na-2H]- 189.02817 135.7
[M]+ 168.05295 135.2
[M]- 168.05405 135.2
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