CID 20625

4531-54-8

Structural Information

Molecular Formula

C₄H₆N₄O₂

SMILES

CN1C=NC(=C1N)[N+](=O)[O-]

InChI

InChI=1S/C4H6N4O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,5H2,1H3

InChIKey

GJVMTMXQJDQJSS-UHFFFAOYSA-N

Compound name

3-methyl-5-nitroimidazol-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 142.04907 Da
Monoisotopic Mass: -0.5
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]+	143.05635	123.2
[M+Na]+	165.03829	132.4
[M-H]-	141.04179	124.9
[M+NH4]+	160.08289	142.9
[M+K]+	181.01223	127.6
[M+H-H2O]+	125.04633	121.2
[M+HCOO]-	187.04727	149.2
[M+CH3COO]-	201.06292	169.1
[M+Na-2H]-	163.02374	131.4
[M]+	142.04852	120.6
[M]-	142.04962	120.6

Literature stripe

literature stripe

Patent stripe

patents stripe