CID 22903483

160129-45-3

Structural Information

Molecular Formula

C₁₀H₁₀ClNO

SMILES

C1CC(=O)C2=C(C=CC(=C2)Cl)NC1

InChI

InChI=1S/C10H10ClNO/c11-7-3-4-9-8(6-7)10(13)2-1-5-12-9/h3-4,6,12H,1-2,5H2

InChIKey

AHESNFIUAHTYGS-UHFFFAOYSA-N

Compound name

7-chloro-1,2,3,4-tetrahydro-1-benzazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 195.04509 Da
Monoisotopic Mass: 2.4
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]+	196.05237	135.2
[M+Na]+	218.03431	147.2
[M+NH4]+	213.07891	143.8
[M+K]+	234.00825	141.5
[M-H]-	194.03781	137.0
[M+Na-2H]-	216.01976	141.5
[M]+	195.04454	137.7
[M]-	195.04564	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe