CID 876843

1-[(3-nitrophenyl)methyl]piperazine dihydrochloride

Structural Information

Molecular Formula

C₁₁H₁₅N₃O₂

SMILES

C1CN(CCN1)CC2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C11H15N3O2/c15-14(16)11-3-1-2-10(8-11)9-13-6-4-12-5-7-13/h1-3,8,12H,4-7,9H2

InChIKey

NPEYPFYIBGIHQW-UHFFFAOYSA-N

Compound name

1-[(3-nitrophenyl)methyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 221.11642 Da
Monoisotopic Mass: 1.3
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]+	222.123696	148.4
[M+Na]+	244.105638	152.2
[M-H]-	220.109144	150.1
[M+NH4]+	239.150243	161.8
[M+K]+	260.079578	144.7
[M+H-H2O]+	204.113680	144.2
[M+HCOO]-	266.114621	166.5
[M+CH3COO]-	280.130271	179.3
[M+Na-2H]-	242.091086	155.3
[M]+	221.11587142	140.4
[M]-	221.11696858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe