CID 37350

Brn 0837633

Structural Information

Molecular Formula

C₁₉H₂₂ClN₃

SMILES

CN1CCN(CC1)C2C3=C(CCC4=C2C=C(C=C4)Cl)N=CC=C3

InChI

InChI=1S/C19H22ClN3/c1-22-9-11-23(12-10-22)19-16-3-2-8-21-18(16)7-5-14-4-6-15(20)13-17(14)19/h2-4,6,8,13,19H,5,7,9-12H2,1H3

InChIKey

OVWAXFPEDFBAPL-UHFFFAOYSA-N

Compound name

14-chloro-2-(4-methylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 327.15024 Da
Monoisotopic Mass: 3.2
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]+	328.157516	178.3
[M+Na]+	350.139458	186.1
[M-H]-	326.142964	182.4
[M+NH4]+	345.184063	190.5
[M+K]+	366.113398	182.2
[M+H-H2O]+	310.147500	167.4
[M+HCOO]-	372.148441	186.3
[M+CH3COO]-	386.164091	186.9
[M+Na-2H]-	348.124906	181.7
[M]+	327.14969142	173.0
[M]-	327.15078858	173.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.