CID 32224

Rmi 61140 maleate

Structural Information

Molecular Formula

C₁₉H₁₉ClN₂O

SMILES

CN1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C19H19ClN2O/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11H2,1H3

InChIKey

OTKUTGIVEREJLL-UHFFFAOYSA-N

Compound name

1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 30
Patents: 326.1186 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]+	327.12588	175.8
[M+Na]+	349.10782	184.5
[M-H]-	325.11132	182.4
[M+NH4]+	344.15242	188.3
[M+K]+	365.08176	182.5
[M+H-H2O]+	309.11586	166.5
[M+HCOO]-	371.11680	185.8
[M+CH3COO]-	385.13245	185.7
[M+Na-2H]-	347.09327	180.7
[M]+	326.11805	173.4
[M]-	326.11915	173.4

Literature stripe

literature stripe

Patent stripe

patents stripe