CID 67605509

5-(hydroxymethyl)-1-methyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H8N2O3
SMILES
CN1C(=CC(=N1)C(=O)O)CO
InChI
InChI=1S/C6H8N2O3/c1-8-4(3-9)2-5(7-8)6(10)11/h2,9H,3H2,1H3,(H,10,11)
InChIKey
UMEPYDRSEHLWFU-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

156.0535 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.060776 129.8
[M+Na]+ 179.042718 139.3
[M-H]- 155.046224 128.9
[M+NH4]+ 174.087323 148.8
[M+K]+ 195.016658 137.7
[M+H-H2O]+ 139.050760 123.8
[M+HCOO]- 201.051701 150.3
[M+CH3COO]- 215.067351 170.9
[M+Na-2H]- 177.028166 133.6
[M]+ 156.05295142 130.3
[M]- 156.05404858 130.3
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