CID 5272032

Chembl67645

Structural Information

Molecular Formula

C₂₁H₂₄N₆

SMILES

C1CCN(CC1)CCN2C3=CC=CC=C3N=C2CN4N=C5C=CC=CC5=N4

InChI

InChI=1S/C21H24N6/c1-6-12-25(13-7-1)14-15-26-20-11-5-4-10-19(20)22-21(26)16-27-23-17-8-2-3-9-18(17)24-27/h2-5,8-11H,1,6-7,12-16H2

InChIKey

CSVUUUBNJNIONM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 360.20624 Da
Monoisotopic Mass: 3.6
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]+	361.21352	187.0
[M+Na]+	383.19546	195.8
[M-H]-	359.19896	190.9
[M+NH4]+	378.24006	196.4
[M+K]+	399.16940	187.6
[M+H-H2O]+	343.20350	173.7
[M+HCOO]-	405.20444	201.5
[M+CH3COO]-	419.22009	195.4
[M+Na-2H]-	381.18091	188.8
[M]+	360.20569	187.4
[M]-	360.20679	187.4

Literature stripe

literature stripe

Patent stripe

patents stripe