CID 18058

Thymine glycol

Structural Information

Molecular Formula

C₅H₈N₂O₄

SMILES

CC1(C(NC(=O)NC1=O)O)O

InChI

InChI=1S/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)

InChIKey

GUKSGXOLJNWRLZ-UHFFFAOYSA-N

Compound name

5,6-dihydroxy-5-methyl-1,3-diazinane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 188
References: 1007
Patents: 160.0484 Da
Monoisotopic Mass: -2.0
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]+	161.05568	132.4
[M+Na]+	183.03762	141.1
[M+NH4]+	178.08222	138.5
[M+K]+	199.01156	137.1
[M-H]-	159.04112	129.0
[M+Na-2H]-	181.02307	134.8
[M]+	160.04785	132.2
[M]-	160.04895	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe