CID 3385

5-fluorouracil

Structural Information

Molecular Formula

C₄H₃FN₂O₂

SMILES

C1=C(C(=O)NC(=O)N1)F

InChI

InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

InChIKey

GHASVSINZRGABV-UHFFFAOYSA-N

Compound name

5-fluoro-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 54137
References: 47907
Patents: 130.01785 Da
Monoisotopic Mass: -0.9
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]+	131.02513	118.2
[M+Na]+	153.00707	129.4
[M-H]-	129.01057	116.1
[M+NH4]+	148.05167	136.5
[M+K]+	168.98101	125.9
[M+H-H2O]+	113.01511	111.5
[M+HCOO]-	175.01605	138.5
[M+CH3COO]-	189.03170	163.8
[M+Na-2H]-	150.99252	126.0
[M]+	130.01730	114.7
[M]-	130.01840	114.7

Literature stripe

literature stripe

Patent stripe

patents stripe