CID 2170

Amoxapine

Structural Information

Molecular Formula

C₁₇H₁₆ClN₃O

SMILES

C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2

InChIKey

QWGDMFLQWFTERH-UHFFFAOYSA-N

Compound name

8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 470
References: 28689
Patents: 313.09818 Da
Monoisotopic Mass: 2.6
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]+	314.10546	171.1
[M+Na]+	336.08740	179.6
[M-H]-	312.09090	175.0
[M+NH4]+	331.13200	181.9
[M+K]+	352.06134	177.0
[M+H-H2O]+	296.09544	160.7
[M+HCOO]-	358.09638	179.1
[M+CH3COO]-	372.11203	180.2
[M+Na-2H]-	334.07285	177.4
[M]+	313.09763	166.5
[M]-	313.09873	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe