CID 3058753

Sifaprazine

Structural Information

Molecular Formula

C₁₈H₂₂N₂

SMILES

CN1CCN(CC1)C2=CC=CC=C2CC3=CC=CC=C3

InChI

InChI=1S/C18H22N2/c1-19-11-13-20(14-12-19)18-10-6-5-9-17(18)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3

InChIKey

SDJWUEKTZZQYLK-UHFFFAOYSA-N

Compound name

1-(2-benzylphenyl)-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 266.17828 Da
Monoisotopic Mass: 3.8
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]+	267.185556	165.3
[M+Na]+	289.167498	170.2
[M-H]-	265.171004	170.9
[M+NH4]+	284.212103	178.3
[M+K]+	305.141438	164.7
[M+H-H2O]+	249.175540	154.5
[M+HCOO]-	311.176481	182.5
[M+CH3COO]-	325.192131	175.1
[M+Na-2H]-	287.152946	169.1
[M]+	266.17773142	160.3
[M]-	266.17882858	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe