CID 3075406

3-isobutylsulfinylethyl-6-methyluracil

Structural Information

Molecular Formula
C11H18N2O3S
SMILES
CC1=CC(=O)N(C(=O)N1)CCS(=O)CC(C)C
InChI
InChI=1S/C11H18N2O3S/c1-8(2)7-17(16)5-4-13-10(14)6-9(3)12-11(13)15/h6,8H,4-5,7H2,1-3H3,(H,12,15)
InChIKey
RLANAQUHUQWAOJ-UHFFFAOYSA-N
Compound name
6-methyl-3-[2-(2-methylpropylsulfinyl)ethyl]-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.10382 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.111096 154.6
[M+Na]+ 281.093038 163.5
[M-H]- 257.096544 154.8
[M+NH4]+ 276.137643 169.1
[M+K]+ 297.066978 159.5
[M+H-H2O]+ 241.101080 147.7
[M+HCOO]- 303.102021 168.2
[M+CH3COO]- 317.117671 193.0
[M+Na-2H]- 279.078486 153.8
[M]+ 258.10327142 158.6
[M]- 258.10436858 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.