CID 68379831

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

Structural Information

Molecular Formula
C7H8N2O3
SMILES
C1C(CO1)N2C=C(C=N2)C(=O)O
InChI
InChI=1S/C7H8N2O3/c10-7(11)5-1-8-9(2-5)6-3-12-4-6/h1-2,6H,3-4H2,(H,10,11)
InChIKey
HBZDAQAXRCGWBI-UHFFFAOYSA-N
Compound name
1-(oxetan-3-yl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

168.0535 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.060776 127.7
[M+Na]+ 191.042718 134.1
[M-H]- 167.046224 131.2
[M+NH4]+ 186.087323 138.6
[M+K]+ 207.016658 137.3
[M+H-H2O]+ 151.050760 115.9
[M+HCOO]- 213.051701 146.7
[M+CH3COO]- 227.067351 177.1
[M+Na-2H]- 189.028166 132.6
[M]+ 168.05295142 136.4
[M]- 168.05404858 136.4
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