CID 118364

32943-25-2

Structural Information

Molecular Formula

C₁₄H₁₂ClN

SMILES

C1CC2=CC=CC=C2NC3=C1C=CC(=C3)Cl

InChI

InChI=1S/C14H12ClN/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-4,7-9,16H,5-6H2

InChIKey

MHUXTOYYIDFXRF-UHFFFAOYSA-N

Compound name

2-chloro-6,11-dihydro-5H-benzo[b][1]benzazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 87
Patents: 229.06583 Da
Monoisotopic Mass: 4.4
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]+	230.07311	146.1
[M+Na]+	252.05505	155.3
[M-H]-	228.05855	149.8
[M+NH4]+	247.09965	164.5
[M+K]+	268.02899	152.2
[M+H-H2O]+	212.06309	140.9
[M+HCOO]-	274.06403	160.0
[M+CH3COO]-	288.07968	158.1
[M+Na-2H]-	250.04050	154.4
[M]+	229.06528	142.6
[M]-	229.06638	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe