CID 4434433

86499-35-6

Structural Information

Molecular Formula

C₁₀H₁₂N₂O

SMILES

C1CC2=CC=CC=C2NC(=O)C1N

InChI

InChI=1S/C10H12N2O/c11-8-6-5-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5-6,11H2,(H,12,13)

InChIKey

AUAKXRGQXZRTQC-UHFFFAOYSA-N

Compound name

3-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 394
Patents: 176.09496 Da
Monoisotopic Mass: 0.6
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]+	177.102236	134.5
[M+Na]+	199.084178	140.3
[M-H]-	175.087684	137.1
[M+NH4]+	194.128783	152.2
[M+K]+	215.058118	141.1
[M+H-H2O]+	159.092220	128.8
[M+HCOO]-	221.093161	153.3
[M+CH3COO]-	235.108811	146.2
[M+Na-2H]-	197.069626	140.6
[M]+	176.09441142	126.5
[M]-	176.09550858	126.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe