CID 3013108

N-butyl-4-[4-[4-(n-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzamidine

Structural Information

Molecular Formula

SMILES

CCCCN=C(C1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=NCCCC)N)N

InChI

InChI=1S/C26H38N6/c1-3-5-15-29-25(27)21-7-11-23(12-8-21)31-17-19-32(20-18-31)24-13-9-22(10-14-24)26(28)30-16-6-4-2/h7-14H,3-6,15-20H2,1-2H3,(H2,27,29)(H2,28,30)

InChIKey

MUJHQBQAGZJGTP-UHFFFAOYSA-N

Compound name

N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 1
Patents: 434.3158 Da
Monoisotopic Mass: 4.1
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]+	435.32308	211.3
[M+Na]+	457.30502	211.2
[M-H]-	433.30852	217.7
[M+NH4]+	452.34962	217.0
[M+K]+	473.27896	205.2
[M+H-H2O]+	417.31306	198.1
[M+HCOO]-	479.31400	230.2
[M+CH3COO]-	493.32965	246.2
[M+Na-2H]-	455.29047	209.6
[M]+	434.31525	206.1
[M]-	434.31635	206.1

Literature stripe

Patent stripe