CID 5272009

Chembl308929

Structural Information

Molecular Formula

C₂₀H₂₃N₅

SMILES

CC(C)CCCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N=N3

InChI

InChI=1S/C20H23N5/c1-15(2)8-7-13-24-18-11-5-3-9-16(18)21-20(24)14-25-19-12-6-4-10-17(19)22-23-25/h3-6,9-12,15H,7-8,13-14H2,1-2H3

InChIKey

DBCZOOWKNJCIAI-UHFFFAOYSA-N

Compound name

1-[[1-(4-methylpentyl)benzimidazol-2-yl]methyl]benzotriazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 333.19534 Da
Monoisotopic Mass: 4.2
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]+	334.20262	182.6
[M+Na]+	356.18456	193.4
[M-H]-	332.18806	185.7
[M+NH4]+	351.22916	195.3
[M+K]+	372.15850	186.3
[M+H-H2O]+	316.19260	171.5
[M+HCOO]-	378.19354	200.9
[M+CH3COO]-	392.20919	192.8
[M+Na-2H]-	354.17001	185.2
[M]+	333.19479	188.6
[M]-	333.19589	188.6

Literature stripe

literature stripe

Patent stripe

patents stripe