CID 369399

137046-58-3

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

C1CC(=O)NC2=C(C1=O)C=C(C=C2)Br

InChI

InChI=1S/C10H8BrNO2/c11-6-1-2-8-7(5-6)9(13)3-4-10(14)12-8/h1-2,5H,3-4H2,(H,12,14)

InChIKey

XSSMUNSMBSUOAW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 252.97385 Da
Monoisotopic Mass: 1.2
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]+	253.98113	140.6
[M+Na]+	275.96307	150.9
[M-H]-	251.96657	146.4
[M+NH4]+	271.00767	159.5
[M+K]+	291.93701	143.7
[M+H-H2O]+	235.97111	141.3
[M+HCOO]-	297.97205	157.2
[M+CH3COO]-	311.98770	190.0
[M+Na-2H]-	273.94852	147.7
[M]+	252.97330	153.1
[M]-	252.97440	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe