CID 3761711

477863-08-4

Structural Information

Molecular Formula

C₈H₉N₃O₃

SMILES

C1CNC(=O)C2=CC(=NN2C1)C(=O)O

InChI

InChI=1S/C8H9N3O3/c12-7-6-4-5(8(13)14)10-11(6)3-1-2-9-7/h4H,1-3H2,(H,9,12)(H,13,14)

InChIKey

LFLRTNQEZPEXSH-UHFFFAOYSA-N

Compound name

4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.06439 Da
Monoisotopic Mass: -0.2
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]+	196.071666	137.7
[M+Na]+	218.053608	144.6
[M-H]-	194.057114	137.4
[M+NH4]+	213.098213	153.3
[M+K]+	234.027548	145.6
[M+H-H2O]+	178.061650	129.7
[M+HCOO]-	240.062591	153.0
[M+CH3COO]-	254.078241	179.4
[M+Na-2H]-	216.039056	141.2
[M]+	195.06384142	131.9
[M]-	195.06493858	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.