CID 85523

6-methyl-5-nitrouracil

Structural Information

Molecular Formula

C₅H₅N₃O₄

SMILES

CC1=C(C(=O)NC(=O)N1)[N+](=O)[O-]

InChI

InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)

InChIKey

LIVYMRJSNFHYEN-UHFFFAOYSA-N

Compound name

6-methyl-5-nitro-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 143
Patents: 171.028 Da
Monoisotopic Mass: -0.6
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]+	172.035276	127.3
[M+Na]+	194.017218	137.5
[M-H]-	170.020724	127.0
[M+NH4]+	189.061823	143.3
[M+K]+	209.991158	130.4
[M+H-H2O]+	154.025260	125.8
[M+HCOO]-	216.026201	149.6
[M+CH3COO]-	230.041851	166.2
[M+Na-2H]-	192.002666	136.2
[M]+	171.02745142	124.3
[M]-	171.02854858	124.3

Literature stripe

literature stripe

Patent stripe

patents stripe