CID 729500

25184-09-2

Structural Information

Molecular Formula

C₁₁H₁₁N₃

SMILES

CCN1C2=CC=CC=C2N=C1CC#N

InChI

InChI=1S/C11H11N3/c1-2-14-10-6-4-3-5-9(10)13-11(14)7-8-12/h3-6H,2,7H2,1H3

InChIKey

LMKZNSKYLAQXJH-UHFFFAOYSA-N

Compound name

2-(1-ethylbenzimidazol-2-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 185.09529 Da
Monoisotopic Mass: 1.4
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]+	186.10257	139.3
[M+Na]+	208.08451	151.8
[M-H]-	184.08801	140.6
[M+NH4]+	203.12911	157.5
[M+K]+	224.05845	146.5
[M+H-H2O]+	168.09255	125.1
[M+HCOO]-	230.09349	158.8
[M+CH3COO]-	244.10914	151.5
[M+Na-2H]-	206.06996	145.8
[M]+	185.09474	137.0
[M]-	185.09584	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe