CID 18963749

7-(2-chloroacetyl)-2,3,4,5-tetrahydro-1h-1-benzazepin-2-one

Structural Information

Molecular Formula

C₁₂H₁₂ClNO₂

SMILES

C1CC2=C(C=CC(=C2)C(=O)CCl)NC(=O)C1

InChI

InChI=1S/C12H12ClNO2/c13-7-11(15)9-4-5-10-8(6-9)2-1-3-12(16)14-10/h4-6H,1-3,7H2,(H,14,16)

InChIKey

MAJXTRQJGGDABT-UHFFFAOYSA-N

Compound name

7-(2-chloroacetyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 237.05565 Da
Monoisotopic Mass: 1.7
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]+	238.062926	145.4
[M+Na]+	260.044868	152.7
[M-H]-	236.048374	148.0
[M+NH4]+	255.089473	162.2
[M+K]+	276.018808	152.0
[M+H-H2O]+	220.052910	140.0
[M+HCOO]-	282.053851	158.5
[M+CH3COO]-	296.069501	189.2
[M+Na-2H]-	258.030316	149.9
[M]+	237.05510142	141.7
[M]-	237.05619858	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe