CID 2782804

1-(4-bromo-2-fluorobenzyl)piperazine

Structural Information

Molecular Formula

C₁₁H₁₄BrFN₂

SMILES

C1CN(CCN1)CC2=C(C=C(C=C2)Br)F

InChI

InChI=1S/C11H14BrFN2/c12-10-2-1-9(11(13)7-10)8-15-5-3-14-4-6-15/h1-2,7,14H,3-6,8H2

InChIKey

NRCBEINBLSTDHM-UHFFFAOYSA-N

Compound name

1-[(4-bromo-2-fluorophenyl)methyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 272.03244 Da
Monoisotopic Mass: 1.9
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]+	273.039716	154.6
[M+Na]+	295.021658	164.0
[M-H]-	271.025164	158.0
[M+NH4]+	290.066263	171.3
[M+K]+	310.995598	151.3
[M+H-H2O]+	255.029700	152.4
[M+HCOO]-	317.030641	168.5
[M+CH3COO]-	331.046291	166.6
[M+Na-2H]-	293.007106	159.7
[M]+	272.03189142	166.4
[M]-	272.03298858	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe