CID 3000362

137897-73-5

Structural Information

Molecular Formula
C16H20N2O3S2
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=S)N2COCCO)C)C
InChI
InChI=1S/C16H20N2O3S2/c1-10-6-11(2)8-13(7-10)23-15-12(3)14(20)17-16(22)18(15)9-21-5-4-19/h6-8,19H,4-5,9H2,1-3H3,(H,17,20,22)
InChIKey
ONCRUJZZJRECMH-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

352.09152 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09880 176.1
[M+Na]+ 375.08074 186.2
[M-H]- 351.08424 178.0
[M+NH4]+ 370.12534 186.7
[M+K]+ 391.05468 177.5
[M+H-H2O]+ 335.08878 168.6
[M+HCOO]- 397.08972 184.3
[M+CH3COO]- 411.10537 208.3
[M+Na-2H]- 373.06619 173.7
[M]+ 352.09097 181.1
[M]- 352.09207 181.1
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.