CID 135747

25741-48-4

Structural Information

Molecular Formula

C₁₆H₂₆N₄

SMILES

C1CN(CCN1)CC2=CC=C(C=C2)CN3CCNCC3

InChI

InChI=1S/C16H26N4/c1-2-16(14-20-11-7-18-8-12-20)4-3-15(1)13-19-9-5-17-6-10-19/h1-4,17-18H,5-14H2

InChIKey

PEHAWOHQWSLLPV-UHFFFAOYSA-N

Compound name

1-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 274.21576 Da
Monoisotopic Mass: 0.3
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]+	275.22304	170.7
[M+Na]+	297.20498	171.5
[M-H]-	273.20848	169.5
[M+NH4]+	292.24958	178.5
[M+K]+	313.17892	164.9
[M+H-H2O]+	257.21302	158.6
[M+HCOO]-	319.21396	178.4
[M+CH3COO]-	333.22961	176.3
[M+Na-2H]-	295.19043	172.2
[M]+	274.21521	157.8
[M]-	274.21631	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe