CID 3073855

3-isobutylthioethyl-6-methyluracil

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₂S

SMILES

CC1=CC(=O)N(C(=O)N1)CCSCC(C)C

InChI

InChI=1S/C11H18N2O2S/c1-8(2)7-16-5-4-13-10(14)6-9(3)12-11(13)15/h6,8H,4-5,7H2,1-3H3,(H,12,15)

InChIKey

PDMTXELFTBMHSH-UHFFFAOYSA-N

Compound name

6-methyl-3-[2-(2-methylpropylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.1089 Da
Monoisotopic Mass: 1.6
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]+	243.11618	152.3
[M+Na]+	265.09812	161.5
[M-H]-	241.10162	152.5
[M+NH4]+	260.14272	167.8
[M+K]+	281.07206	157.1
[M+H-H2O]+	225.10616	145.5
[M+HCOO]-	287.10710	166.6
[M+CH3COO]-	301.12275	190.7
[M+Na-2H]-	263.08357	152.5
[M]+	242.10835	156.2
[M]-	242.10945	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe