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

15
Patents

194.06914 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.07642 136.5
[M+Na]+ 217.05836 143.2
[M-H]- 193.06186 138.6
[M+NH4]+ 212.10296 154.1
[M+K]+ 233.03230 144.9
[M+H-H2O]+ 177.06640 129.8
[M+HCOO]- 239.06734 154.2
[M+CH3COO]- 253.08299 181.7
[M+Na-2H]- 215.04381 140.2
[M]+ 194.06859 132.3
[M]- 194.06969 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