CID 3000398

1-clbzome-6phs-5et2thio u

Structural Information

Molecular Formula
C20H19ClN2O2S2
SMILES
CCC1=C(N(C(=S)NC1=O)COCC2=CC=C(C=C2)Cl)SC3=CC=CC=C3
InChI
InChI=1S/C20H19ClN2O2S2/c1-2-17-18(24)22-20(26)23(19(17)27-16-6-4-3-5-7-16)13-25-12-14-8-10-15(21)11-9-14/h3-11H,2,12-13H2,1H3,(H,22,24,26)
InChIKey
UNARUCJNYVBDRJ-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methoxymethyl]-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

418.05765 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.06493 190.5
[M+Na]+ 441.04687 201.0
[M-H]- 417.05037 196.4
[M+NH4]+ 436.09147 199.5
[M+K]+ 457.02081 190.3
[M+H-H2O]+ 401.05491 182.2
[M+HCOO]- 463.05585 196.0
[M+CH3COO]- 477.07150 199.4
[M+Na-2H]- 439.03232 189.5
[M]+ 418.05710 196.3
[M]- 418.05820 196.3
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.