CID 216608

Piperazine, 1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methyl-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula

C₁₅H₂₁ClN₂O

SMILES

CN1CCN(CC1)C2CCCOC3=C2C=CC(=C3)Cl

InChI

InChI=1S/C15H21ClN2O/c1-17-6-8-18(9-7-17)14-3-2-10-19-15-11-12(16)4-5-13(14)15/h4-5,11,14H,2-3,6-10H2,1H3

InChIKey

HVOXSNPHKJJYJA-UHFFFAOYSA-N

Compound name

1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.13425 Da
Monoisotopic Mass: 2.7
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]+	281.141526	163.2
[M+Na]+	303.123468	168.8
[M-H]-	279.126974	168.0
[M+NH4]+	298.168073	176.0
[M+K]+	319.097408	168.6
[M+H-H2O]+	263.131510	153.9
[M+HCOO]-	325.132451	171.8
[M+CH3COO]-	339.148101	172.7
[M+Na-2H]-	301.108916	166.3
[M]+	280.13370142	157.3
[M]-	280.13479858	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.