CID 10172242

Chembl1089845

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C1)C=CC=N2)N(C/C=C/CN)CC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C21H25N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-4,6,8-10,13,19H,5,7,11-12,14-15,22H2,(H,24,25)/b4-3+

InChIKey

SSNIKZLGJOBHFQ-ONEGZZNKSA-N

Compound name

(E)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 24
Patents: 347.211 Da
Monoisotopic Mass: 2.0
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]+	348.21828	181.8
[M+Na]+	370.20022	187.0
[M-H]-	346.20372	184.9
[M+NH4]+	365.24482	193.3
[M+K]+	386.17416	179.4
[M+H-H2O]+	330.20826	170.7
[M+HCOO]-	392.20920	199.3
[M+CH3COO]-	406.22485	190.0
[M+Na-2H]-	368.18567	186.3
[M]+	347.21045	178.8
[M]-	347.21155	178.8

Literature stripe

Patent stripe