CID 178199976

Potassium 5-(2-hydroxypropan-2-yl)-1-methyl-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C8H12N2O3
SMILES
CC(C)(C1=CC(=NN1C)C(=O)O)O
InChI
InChI=1S/C8H12N2O3/c1-8(2,13)6-4-5(7(11)12)9-10(6)3/h4,13H,1-3H3,(H,11,12)
InChIKey
JAHIALIHQVROKL-UHFFFAOYSA-N
Compound name
5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.0848 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.092076 139.2
[M+Na]+ 207.074018 148.2
[M-H]- 183.077524 138.4
[M+NH4]+ 202.118623 157.3
[M+K]+ 223.047958 146.7
[M+H-H2O]+ 167.082060 133.7
[M+HCOO]- 229.083001 157.5
[M+CH3COO]- 243.098651 177.3
[M+Na-2H]- 205.059466 142.9
[M]+ 184.08425142 140.0
[M]- 184.08534858 140.0
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

No patent data available for this compound.