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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	195.07642	137.8
[M+Na]+	217.05836	145.9
[M+NH4]+	212.10296	143.7
[M+K]+	233.03230	145.3
[M-H]-	193.06186	136.6
[M+Na-2H]-	215.04381	140.6
[M]+	194.06859	138.2
[M]-	194.06969	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe