CID 319755

89128-08-5

Structural Information

Molecular Formula

C₇H₈N₄O₂

SMILES

CC1=NC(=CN1CCC#N)[N+](=O)[O-]

InChI

InChI=1S/C7H8N4O2/c1-6-9-7(11(12)13)5-10(6)4-2-3-8/h5H,2,4H2,1H3

InChIKey

DXHSGLFIHQQUIN-UHFFFAOYSA-N

Compound name

3-(2-methyl-4-nitroimidazol-1-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 2
Patents: 180.06473 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]+	181.07201	137.4
[M+Na]+	203.05395	147.1
[M-H]-	179.05745	138.0
[M+NH4]+	198.09855	153.6
[M+K]+	219.02789	142.1
[M+H-H2O]+	163.06199	127.3
[M+HCOO]-	225.06293	157.7
[M+CH3COO]-	239.07858	188.5
[M+Na-2H]-	201.03940	143.5
[M]+	180.06418	132.1
[M]-	180.06528	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe