CID 5272002

Chembl70037

Structural Information

Molecular Formula

C₁₆H₁₆N₆

SMILES

C1=CC=C2C(=C1)N=C(N2CCN)CN3C4=CC=CC=C4N=N3

InChI

InChI=1S/C16H16N6/c17-9-10-21-14-7-3-1-5-12(14)18-16(21)11-22-15-8-4-2-6-13(15)19-20-22/h1-8H,9-11,17H2

InChIKey

QYNKCWNHDCEAKJ-UHFFFAOYSA-N

Compound name

2-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 292.14365 Da
Monoisotopic Mass: 1.3
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]+	293.150926	166.4
[M+Na]+	315.132868	178.6
[M-H]-	291.136374	169.8
[M+NH4]+	310.177473	180.5
[M+K]+	331.106808	171.6
[M+H-H2O]+	275.140910	155.9
[M+HCOO]-	337.141851	187.7
[M+CH3COO]-	351.157501	177.9
[M+Na-2H]-	313.118316	172.5
[M]+	292.14310142	170.4
[M]-	292.14419858	170.4

Literature stripe

literature stripe

Patent stripe

patents stripe