CID 165668514

2408958-68-7

Structural Information

Molecular Formula

C₉H₁₀N₂O₃

SMILES

C1CNC(=O)C2=CC(=CN2C1)C(=O)O

InChI

InChI=1S/C9H10N2O3/c12-8-7-4-6(9(13)14)5-11(7)3-1-2-10-8/h4-5H,1-3H2,(H,10,12)(H,13,14)

InChIKey

KLMLWJJFDIRDFJ-UHFFFAOYSA-N

Compound name

1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 194.06914 Da
Monoisotopic Mass: -0.1
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]+	195.076416	137.6
[M+Na]+	217.058358	143.9
[M-H]-	193.061864	138.4
[M+NH4]+	212.102963	154.5
[M+K]+	233.032298	144.8
[M+H-H2O]+	177.066400	131.0
[M+HCOO]-	239.067341	153.8
[M+CH3COO]-	253.082991	179.4
[M+Na-2H]-	215.043806	140.8
[M]+	194.06859142	131.6
[M]-	194.06968858	131.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.