CID 1135

Thymine

Structural Information

Molecular Formula

C₅H₆N₂O₂

SMILES

CC1=CNC(=O)NC1=O

InChI

InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

InChIKey

RWQNBRDOKXIBIV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 10161
References: 18841
Patents: 126.04293 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]+	127.05021	121.6
[M+Na]+	149.03215	134.7
[M+NH4]+	144.07675	128.3
[M+K]+	165.00609	129.8
[M-H]-	125.03565	120.9
[M+Na-2H]-	147.01760	127.5
[M]+	126.04238	123.0
[M]-	126.04348	123.0

Literature stripe

literature stripe

Patent stripe

patents stripe