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]+ 197.09208 138.0
[M+Na]+ 219.07402 144.5
[M-H]- 195.07752 141.6
[M+NH4]+ 214.11862 149.8
[M+K]+ 235.04796 147.2
[M+H-H2O]+ 179.08206 127.0
[M+HCOO]- 241.08300 156.4
[M+CH3COO]- 255.09865 182.5
[M+Na-2H]- 217.05947 142.9
[M]+ 196.08425 147.7
[M]- 196.08535 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.