CID 16758221

2724726-85-4

Structural Information

Molecular Formula

C₁₉H₂₁ClN₂

SMILES

CN(C)CCCN1C2=CC=CC=C2C=CC3=C1C=C(C=C3)Cl

InChI

InChI=1S/C19H21ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-11,14H,5,12-13H2,1-2H3

InChIKey

VSKOGDPXBVMJCT-UHFFFAOYSA-N

Compound name

3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 312.1393 Da
Monoisotopic Mass: 5.4
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]+	313.146576	171.9
[M+Na]+	335.128518	180.6
[M-H]-	311.132024	178.0
[M+NH4]+	330.173123	188.4
[M+K]+	351.102458	178.8
[M+H-H2O]+	295.136560	164.9
[M+HCOO]-	357.137501	188.3
[M+CH3COO]-	371.153151	183.2
[M+Na-2H]-	333.113966	177.9
[M]+	312.13875142	174.0
[M]-	312.13984858	174.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.