CID 22605296

459157-21-2

Structural Information

Molecular Formula
C9H10N2O3
SMILES
C1CCN2C(=CC(=N2)C(=O)O)C(=O)C1
InChI
InChI=1S/C9H10N2O3/c12-8-3-1-2-4-11-7(8)5-6(10-11)9(13)14/h5H,1-4H2,(H,13,14)
InChIKey
VKMIXLGLQJUAKF-UHFFFAOYSA-N
Compound name
4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

194.06914 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.076416 136.5
[M+Na]+ 217.058358 143.2
[M-H]- 193.061864 138.6
[M+NH4]+ 212.102963 154.1
[M+K]+ 233.032298 144.9
[M+H-H2O]+ 177.066400 129.8
[M+HCOO]- 239.067341 154.2
[M+CH3COO]- 253.082991 181.7
[M+Na-2H]- 215.043806 140.2
[M]+ 194.06859142 132.3
[M]- 194.06968858 132.3
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