CID 3000367

137897-90-6

Structural Information

Molecular Formula
C15H16Cl2N2O3S2
SMILES
CCC1=C(N(C(=S)NC1=O)COCCO)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C15H16Cl2N2O3S2/c1-2-12-13(21)18-15(23)19(8-22-4-3-20)14(12)24-11-6-9(16)5-10(17)7-11/h5-7,20H,2-4,8H2,1H3,(H,18,21,23)
InChIKey
VNZBUAWVGRVNPV-UHFFFAOYSA-N
Compound name
6-(3,5-dichlorophenyl)sulfanyl-5-ethyl-1-(2-hydroxyethoxymethyl)-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

405.99796 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.00524 178.9
[M+Na]+ 428.98718 189.6
[M-H]- 404.99068 180.7
[M+NH4]+ 424.03178 188.8
[M+K]+ 444.96112 179.8
[M+H-H2O]+ 388.99522 173.5
[M+HCOO]- 450.99616 178.3
[M+CH3COO]- 465.01181 213.0
[M+Na-2H]- 426.97263 176.4
[M]+ 405.99741 186.1
[M]- 405.99851 186.1
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

patents stripe