CID 3075407

1,3-bis(isobutylsulfinylethyl)-6-methyluracil

Structural Information

Molecular Formula
C17H30N2O4S2
SMILES
CC1=CC(=O)N(C(=O)N1CCS(=O)CC(C)C)CCS(=O)CC(C)C
InChI
InChI=1S/C17H30N2O4S2/c1-13(2)11-24(22)8-6-18-15(5)10-16(20)19(17(18)21)7-9-25(23)12-14(3)4/h10,13-14H,6-9,11-12H2,1-5H3
InChIKey
BXLDUHRYGORSDE-UHFFFAOYSA-N
Compound name
6-methyl-1,3-bis[2-(2-methylpropylsulfinyl)ethyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.1647 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.17198 184.6
[M+Na]+ 413.15392 190.8
[M-H]- 389.15742 184.9
[M+NH4]+ 408.19852 194.4
[M+K]+ 429.12786 185.8
[M+H-H2O]+ 373.16196 177.0
[M+HCOO]- 435.16290 190.2
[M+CH3COO]- 449.17855 221.5
[M+Na-2H]- 411.13937 178.1
[M]+ 390.16415 193.1
[M]- 390.16525 193.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.