CID 3002112

Chembl3233024

Structural Information

Molecular Formula
C16H20N2O2S2
SMILES
CCC1=C(N(C(=S)NC1=O)COC(C)C)SC2=CC=CC=C2
InChI
InChI=1S/C16H20N2O2S2/c1-4-13-14(19)17-16(21)18(10-20-11(2)3)15(13)22-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,17,19,21)
InChIKey
MSEMFOGAULFEIO-UHFFFAOYSA-N
Compound name
5-ethyl-6-phenylsulfanyl-1-(propan-2-yloxymethyl)-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.09662 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10390 172.7
[M+Na]+ 359.08584 181.8
[M-H]- 335.08934 175.5
[M+NH4]+ 354.13044 184.3
[M+K]+ 375.05978 173.9
[M+H-H2O]+ 319.09388 164.8
[M+HCOO]- 381.09482 181.3
[M+CH3COO]- 395.11047 206.9
[M+Na-2H]- 357.07129 170.9
[M]+ 336.09607 176.8
[M]- 336.09717 176.8
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.