CID 4738753

125422-03-9

Structural Information

Molecular Formula

C₁₀H₁₅N₃

SMILES

C1CN(CCN1)C2=CC=CC(=C2)N

InChI

InChI=1S/C10H15N3/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7,11H2

InChIKey

XMVRISGEQIGXJB-UHFFFAOYSA-N

Compound name

3-piperazin-1-ylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 127
Patents: 177.1266 Da
Monoisotopic Mass: 0.4
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]+	178.13388	140.1
[M+Na]+	200.11582	145.1
[M-H]-	176.11932	141.4
[M+NH4]+	195.16042	155.9
[M+K]+	216.08976	141.1
[M+H-H2O]+	160.12386	131.8
[M+HCOO]-	222.12480	157.8
[M+CH3COO]-	236.14045	150.8
[M+Na-2H]-	198.10127	145.6
[M]+	177.12605	131.4
[M]-	177.12715	131.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe