CID 12045499

486999-85-3

Structural Information

Molecular Formula

C₉H₆N₂

SMILES

C#CN1C=NC2=CC=CC=C21

InChI

InChI=1S/C9H6N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h1,3-7H

InChIKey

UIODBSMWUQOOIJ-UHFFFAOYSA-N

Compound name

1-ethynylbenzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 142.0531 Da
Monoisotopic Mass: 1.9
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]+	143.060376	128.1
[M+Na]+	165.042318	141.2
[M-H]-	141.045824	128.2
[M+NH4]+	160.086923	147.3
[M+K]+	181.016258	135.4
[M+H-H2O]+	125.050360	114.7
[M+HCOO]-	187.051301	146.0
[M+CH3COO]-	201.066951	140.8
[M+Na-2H]-	163.027766	135.4
[M]+	142.05255142	123.8
[M]-	142.05364858	123.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe