CID 16211836

934047-83-3

Structural Information

Molecular Formula

C₇H₇N₄

SMILES

C1=C[N+](=CN1CC#N)CC#N

InChI

InChI=1S/C7H7N4/c8-1-3-10-5-6-11(7-10)4-2-9/h5-7H,3-4H2/q+1

InChIKey

BBSKEBLUGHJTIK-UHFFFAOYSA-N

Compound name

2-[3-(cyanomethyl)imidazol-3-ium-1-yl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 232
Patents: 147.06708 Da
Monoisotopic Mass: -0.1
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]+	148.07436	141.1
[M+Na]+	170.05630	150.7
[M-H]-	146.05980	142.0
[M+NH4]+	165.10090	153.8
[M+K]+	186.03024	145.0
[M+H-H2O]+	130.06434	125.8
[M+HCOO]-	192.06528	152.9
[M+CH3COO]-	206.08093	205.6
[M+Na-2H]-	168.04175	145.5
[M]+	147.06653	132.5
[M]-	147.06763	132.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe