CID 3964

Loxapine

Structural Information

Molecular Formula

C₁₈H₁₈ClN₃O

SMILES

CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3

InChIKey

XJGVXQDUIWGIRW-UHFFFAOYSA-N

Compound name

8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 481
References: 19167
Patents: 327.11383 Da
Monoisotopic Mass: 3.1
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]+	328.12111	176.3
[M+Na]+	350.10305	185.7
[M-H]-	326.10655	181.7
[M+NH4]+	345.14765	187.5
[M+K]+	366.07699	183.6
[M+H-H2O]+	310.11109	165.5
[M+HCOO]-	372.11203	185.3
[M+CH3COO]-	386.12768	185.8
[M+Na-2H]-	348.08850	181.6
[M]+	327.11328	173.9
[M]-	327.11438	173.9

Literature stripe

literature stripe

Patent stripe

patents stripe