CID 3627

Homochlorcyclizine

Structural Information

Molecular Formula

C₁₉H₂₃ClN₂

SMILES

CN1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3

InChIKey

WEUCDJCFJHYFRL-UHFFFAOYSA-N

Compound name

1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 47
References: 1268
Patents: 314.15497 Da
Monoisotopic Mass: 4.2
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]+	315.162246	173.6
[M+Na]+	337.144188	178.2
[M-H]-	313.147694	179.8
[M+NH4]+	332.188793	184.9
[M+K]+	353.118128	176.3
[M+H-H2O]+	297.152230	163.3
[M+HCOO]-	359.153171	184.9
[M+CH3COO]-	373.168821	182.4
[M+Na-2H]-	335.129636	175.1
[M]+	314.15442142	167.8
[M]-	314.15551858	167.8

Literature stripe

literature stripe

Patent stripe

patents stripe