CID 93982

4-nitrobenzylpiperazine

Structural Information

Molecular Formula

C₁₁H₁₅N₃O₂

SMILES

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

InChI

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

InChIKey

VDHHZWTYFFZYBM-UHFFFAOYSA-N

Compound name

1-[(4-nitrophenyl)methyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 141
Patents: 221.11642 Da
Monoisotopic Mass: 0.9
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]+	222.12370	148.4
[M+Na]+	244.10564	152.2
[M-H]-	220.10914	150.1
[M+NH4]+	239.15024	161.8
[M+K]+	260.07958	144.7
[M+H-H2O]+	204.11368	144.2
[M+HCOO]-	266.11462	166.5
[M+CH3COO]-	280.13027	179.3
[M+Na-2H]-	242.09109	155.3
[M]+	221.11587	140.4
[M]-	221.11697	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe