CID 16769051

515162-19-3

Structural Information

Molecular Formula

C₁₃H₂₁N₃

SMILES

CN1CCN(CC1)CC2=CC=CC(=C2)CN

InChI

InChI=1S/C13H21N3/c1-15-5-7-16(8-6-15)11-13-4-2-3-12(9-13)10-14/h2-4,9H,5-8,10-11,14H2,1H3

InChIKey

HMWCORSELDZBCN-UHFFFAOYSA-N

Compound name

[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 219.17355 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]+	220.18083	153.5
[M+Na]+	242.16277	158.6
[M-H]-	218.16627	156.1
[M+NH4]+	237.20737	168.6
[M+K]+	258.13671	154.7
[M+H-H2O]+	202.17081	144.5
[M+HCOO]-	264.17175	171.7
[M+CH3COO]-	278.18740	191.8
[M+Na-2H]-	240.14822	157.1
[M]+	219.17300	148.1
[M]-	219.17410	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe