CID 44579957

935269-26-4

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

C1C2=C(C(=CC=C2)C(=O)N)C(=O)N1

InChI

InChI=1S/C9H8N2O2/c10-8(12)6-3-1-2-5-4-11-9(13)7(5)6/h1-3H,4H2,(H2,10,12)(H,11,13)

InChIKey

LTNBJPASIMOEQG-UHFFFAOYSA-N

Compound name

3-oxo-1,2-dihydroisoindole-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 135
Patents: 176.05858 Da
Monoisotopic Mass: -0.4
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]+	177.06586	134.8
[M+Na]+	199.04780	143.3
[M-H]-	175.05130	136.6
[M+NH4]+	194.09240	155.3
[M+K]+	215.02174	139.9
[M+H-H2O]+	159.05584	129.0
[M+HCOO]-	221.05678	156.0
[M+CH3COO]-	235.07243	178.9
[M+Na-2H]-	197.03325	139.1
[M]+	176.05803	131.4
[M]-	176.05913	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe