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

27
Patents

196.0848 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.09208 141.1
[M+Na]+ 219.07402 147.1
[M-H]- 195.07752 144.0
[M+NH4]+ 214.11862 156.9
[M+K]+ 235.04796 146.5
[M+H-H2O]+ 179.08206 133.4
[M+HCOO]- 241.08300 158.3
[M+CH3COO]- 255.09865 178.1
[M+Na-2H]- 217.05947 144.5
[M]+ 196.08425 138.0
[M]- 196.08535 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