CID 676414

Dihydrothymine, (5s)-

Structural Information

Molecular Formula

C₅H₈N₂O₂

SMILES

C[C@H]1CNC(=O)NC1=O

InChI

InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)/t3-/m0/s1

InChIKey

NBAKTGXDIBVZOO-VKHMYHEASA-N

Compound name

(5S)-5-methyl-1,3-diazinane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 72
References: 2950
Patents: 128.05858 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]+	129.06586	125.8
[M+Na]+	151.04780	133.5
[M-H]-	127.05130	123.9
[M+NH4]+	146.09240	143.9
[M+K]+	167.02174	131.0
[M+H-H2O]+	111.05584	119.9
[M+HCOO]-	173.05678	142.5
[M+CH3COO]-	187.07243	165.1
[M+Na-2H]-	149.03325	130.6
[M]+	128.05803	119.5
[M]-	128.05913	119.5

Literature stripe

literature stripe

Patent stripe

patents stripe