CID 130015773

2-(but-3-yn-1-yl)-1h-1,3-benzodiazole

Structural Information

Molecular Formula

C₁₁H₁₀N₂

SMILES

C#CCCC1=NC2=CC=CC=C2N1

InChI

InChI=1S/C11H10N2/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h1,4-7H,3,8H2,(H,12,13)

InChIKey

OCUOEPUULYYEOY-UHFFFAOYSA-N

Compound name

2-but-3-ynyl-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 170.0844 Da
Monoisotopic Mass: 2.2
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]+	171.091676	137.7
[M+Na]+	193.073618	149.6
[M-H]-	169.077124	136.3
[M+NH4]+	188.118223	155.3
[M+K]+	209.047558	142.6
[M+H-H2O]+	153.081660	124.3
[M+HCOO]-	215.082601	153.6
[M+CH3COO]-	229.098251	148.9
[M+Na-2H]-	191.059066	143.6
[M]+	170.08385142	132.4
[M]-	170.08494858	132.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe