CID 78589

5-mercaptomethyluracil

Structural Information

Molecular Formula

C₅H₆N₂O₂S

SMILES

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

InChI

InChI=1S/C5H6N2O2S/c8-4-3(2-10)1-6-5(9)7-4/h1,10H,2H2,(H2,6,7,8,9)

InChIKey

UJHZBYGCKHWQJT-UHFFFAOYSA-N

Compound name

5-(sulfanylmethyl)-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 108
Patents: 158.015 Da
Monoisotopic Mass: -1.5
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]+	159.022276	127.2
[M+Na]+	181.004218	138.0
[M-H]-	157.007724	126.5
[M+NH4]+	176.048823	145.1
[M+K]+	196.978158	133.5
[M+H-H2O]+	141.012260	121.4
[M+HCOO]-	203.013201	142.9
[M+CH3COO]-	217.028851	168.1
[M+Na-2H]-	178.989666	131.5
[M]+	158.01445142	127.2
[M]-	158.01554858	127.2

Literature stripe

literature stripe

Patent stripe

patents stripe