CID 64449542

1-(oxan-4-yl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C9H12N2O3
SMILES
C1COCCC1N2C=CC(=N2)C(=O)O
InChI
InChI=1S/C9H12N2O3/c12-9(13)8-1-4-11(10-8)7-2-5-14-6-3-7/h1,4,7H,2-3,5-6H2,(H,12,13)
InChIKey
HGQNETGYRZMKIR-UHFFFAOYSA-N
Compound name
1-(oxan-4-yl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

196.0848 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.092076 141.1
[M+Na]+ 219.074018 147.1
[M-H]- 195.077524 144.0
[M+NH4]+ 214.118623 156.9
[M+K]+ 235.047958 146.5
[M+H-H2O]+ 179.082060 133.4
[M+HCOO]- 241.083001 158.3
[M+CH3COO]- 255.098651 178.1
[M+Na-2H]- 217.059466 144.5
[M]+ 196.08425142 138.0
[M]- 196.08534858 138.0
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

patents stripe