CID 70513

1008-49-7

Structural Information

Molecular Formula

C₆H₆N₄O₂

SMILES

CC1=NC=C(N1CC#N)[N+](=O)[O-]

InChI

InChI=1S/C6H6N4O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,3H2,1H3

InChIKey

IYTZFCYXBYJPPR-UHFFFAOYSA-N

Compound name

2-(2-methyl-5-nitroimidazol-1-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 166.04907 Da
Monoisotopic Mass: 0.2
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]+	167.05635	132.2
[M+Na]+	189.03829	143.7
[M+NH4]+	184.08289	135.9
[M+K]+	205.01223	139.7
[M-H]-	165.04179	126.1
[M+Na-2H]-	187.02374	134.7
[M]+	166.04852	131.0
[M]-	166.04962	131.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.