CID 105449689

Sodium 1-[(3-methyloxetan-3-yl)methyl]-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C9H12N2O3
SMILES
CC1(COC1)CN2C(=CC=N2)C(=O)O
InChI
InChI=1S/C9H12N2O3/c1-9(5-14-6-9)4-11-7(8(12)13)2-3-10-11/h2-3H,4-6H2,1H3,(H,12,13)
InChIKey
VQYDKVQQLQYPKF-UHFFFAOYSA-N
Compound name
2-[(3-methyloxetan-3-yl)methyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.0848 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.092076 138.0
[M+Na]+ 219.074018 144.5
[M-H]- 195.077524 141.6
[M+NH4]+ 214.118623 149.8
[M+K]+ 235.047958 147.2
[M+H-H2O]+ 179.082060 127.0
[M+HCOO]- 241.083001 156.4
[M+CH3COO]- 255.098651 182.5
[M+Na-2H]- 217.059466 142.9
[M]+ 196.08425142 147.7
[M]- 196.08534858 147.7
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.