CID 16099164

Chembl425295

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₃S

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@](S2)(CO)C=C

InChI

InChI=1S/C12H14N2O3S/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h3-6,9,15H,1,7H2,2H3,(H,13,16,17)/t9-,12+/m1/s1

InChIKey

MSHXOHNBOCSVSJ-SKDRFNHKSA-N

Compound name

1-[(2R,5S)-5-ethenyl-5-(hydroxymethyl)-2H-thiophen-2-yl]-5-methylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 266.0725 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]+	267.079776	156.1
[M+Na]+	289.061718	167.1
[M-H]-	265.065224	158.8
[M+NH4]+	284.106323	173.6
[M+K]+	305.035658	161.3
[M+H-H2O]+	249.069760	150.4
[M+HCOO]-	311.070701	171.1
[M+CH3COO]-	325.086351	188.5
[M+Na-2H]-	287.047166	156.6
[M]+	266.07195142	157.8
[M]-	266.07304858	157.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.