CID 3075410

180274-09-3

Structural Information

Molecular Formula
C18H32N2O5S2
SMILES
CCCCS(=O)CCN1C(=C(C(=O)N(C1=O)C)OCCS(=O)CCCC)C
InChI
InChI=1S/C18H32N2O5S2/c1-5-7-11-26(23)13-9-20-15(3)16(17(21)19(4)18(20)22)25-10-14-27(24)12-8-6-2/h5-14H2,1-4H3
InChIKey
JKWYQZPVCKLXSW-UHFFFAOYSA-N
Compound name
5-(2-butylsulfinylethoxy)-1-(2-butylsulfinylethyl)-3,6-dimethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.17526 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.18254 192.4
[M+Na]+ 443.16448 199.1
[M-H]- 419.16798 192.6
[M+NH4]+ 438.20908 201.2
[M+K]+ 459.13842 193.3
[M+H-H2O]+ 403.17252 184.2
[M+HCOO]- 465.17346 199.9
[M+CH3COO]- 479.18911 225.9
[M+Na-2H]- 441.14993 186.7
[M]+ 420.17471 203.9
[M]- 420.17581 203.9
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.