CID 369398

2,3,4,5-tetrahydro-1h-1-benzazepine-2,5-dione

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

C1CC(=O)NC2=CC=CC=C2C1=O

InChI

InChI=1S/C10H9NO2/c12-9-5-6-10(13)11-8-4-2-1-3-7(8)9/h1-4H,5-6H2,(H,11,13)

InChIKey

VDTXDALRBZEUFV-UHFFFAOYSA-N

Compound name

3,4-dihydro-1H-1-benzazepine-2,5-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 165
Patents: 175.06332 Da
Monoisotopic Mass: 0.5
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]+	176.070596	131.4
[M+Na]+	198.052538	138.2
[M-H]-	174.056044	134.6
[M+NH4]+	193.097143	149.6
[M+K]+	214.026478	139.1
[M+H-H2O]+	158.060580	126.2
[M+HCOO]-	220.061521	150.2
[M+CH3COO]-	234.077171	179.1
[M+Na-2H]-	196.037986	138.3
[M]+	175.06277142	125.7
[M]-	175.06386858	125.7

Literature stripe

literature stripe

Patent stripe

patents stripe