CID 3153996

70261-82-4

Structural Information

Molecular Formula

C₁₂H₁₉N₃

SMILES

CN1CCN(CC1)CC2=CC=C(C=C2)N

InChI

InChI=1S/C12H19N3/c1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11/h2-5H,6-10,13H2,1H3

InChIKey

NIXCVBFXLJWUTC-UHFFFAOYSA-N

Compound name

4-[(4-methylpiperazin-1-yl)methyl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 837
Patents: 205.1579 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]+	206.16518	149.1
[M+Na]+	228.14712	154.6
[M-H]-	204.15062	151.9
[M+NH4]+	223.19172	164.8
[M+K]+	244.12106	151.0
[M+H-H2O]+	188.15516	140.3
[M+HCOO]-	250.15610	167.6
[M+CH3COO]-	264.17175	188.8
[M+Na-2H]-	226.13257	153.2
[M]+	205.15735	143.3
[M]-	205.15845	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe