CID 82399785

1780459-83-7

Structural Information

Molecular Formula
C9H12N2O3
SMILES
C1COCCC1C2=C(C=NN2)C(=O)O
InChI
InChI=1S/C9H12N2O3/c12-9(13)7-5-10-11-8(7)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,10,11)(H,12,13)
InChIKey
KMGYWPHMYWUKEB-UHFFFAOYSA-N
Compound name
5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

196.0848 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.092076 141.8
[M+Na]+ 219.074018 147.3
[M-H]- 195.077524 143.3
[M+NH4]+ 214.118623 156.9
[M+K]+ 235.047958 145.9
[M+H-H2O]+ 179.082060 134.3
[M+HCOO]- 241.083001 157.5
[M+CH3COO]- 255.098651 175.6
[M+Na-2H]- 217.059466 144.8
[M]+ 196.08425142 136.8
[M]- 196.08534858 136.8
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