CID 334058

5-hydroxy-1-methyl-1h-pyrazole-3-carboxylic acid methyl ester

Structural Information

Molecular Formula
C6H8N2O3
SMILES
CN1C(=O)C=C(N1)C(=O)OC
InChI
InChI=1S/C6H8N2O3/c1-8-5(9)3-4(7-8)6(10)11-2/h3,7H,1-2H3
InChIKey
LWNUKBMQSHAGKD-UHFFFAOYSA-N
Compound name
methyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

255
Patents

156.0535 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.06078 128.2
[M+Na]+ 179.04272 138.5
[M-H]- 155.04622 128.8
[M+NH4]+ 174.08732 148.0
[M+K]+ 195.01666 137.3
[M+H-H2O]+ 139.05076 122.1
[M+HCOO]- 201.05170 150.5
[M+CH3COO]- 215.06735 172.0
[M+Na-2H]- 177.02817 132.5
[M]+ 156.05295 129.8
[M]- 156.05405 129.8
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