CID 5272031

Chembl306432

Structural Information

Molecular Formula

C₂₀H₂₂N₆

SMILES

C1CCN(C1)CCN2C3=CC=CC=C3N=C2CN4N=C5C=CC=CC5=N4

InChI

InChI=1S/C20H22N6/c1-2-8-17-16(7-1)22-26(23-17)15-20-21-18-9-3-4-10-19(18)25(20)14-13-24-11-5-6-12-24/h1-4,7-10H,5-6,11-15H2

InChIKey

GDACIBOXPDEERS-UHFFFAOYSA-N

Compound name

2-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methyl]benzotriazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 346.19058 Da
Monoisotopic Mass: 3.3
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]+	347.19786	180.9
[M+Na]+	369.17980	190.9
[M-H]-	345.18330	186.2
[M+NH4]+	364.22440	192.9
[M+K]+	385.15374	184.0
[M+H-H2O]+	329.18784	168.9
[M+HCOO]-	391.18878	198.2
[M+CH3COO]-	405.20443	190.7
[M+Na-2H]-	367.16525	180.9
[M]+	346.19003	183.6
[M]-	346.19113	183.7

Literature stripe

literature stripe

Patent stripe

patents stripe