CID 3000394

1-cyhexome-6phs-5et2thio u

Structural Information

Molecular Formula
C19H24N2O2S2
SMILES
CCC1=C(N(C(=S)NC1=O)COC2CCCCC2)SC3=CC=CC=C3
InChI
InChI=1S/C19H24N2O2S2/c1-2-16-17(22)20-19(24)21(13-23-14-9-5-3-6-10-14)18(16)25-15-11-7-4-8-12-15/h4,7-8,11-12,14H,2-3,5-6,9-10,13H2,1H3,(H,20,22,24)
InChIKey
SJTXRYWYJVKJBO-UHFFFAOYSA-N
Compound name
1-(cyclohexyloxymethyl)-5-ethyl-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

376.12793 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.13521 184.0
[M+Na]+ 399.11715 190.7
[M-H]- 375.12065 188.5
[M+NH4]+ 394.16175 193.4
[M+K]+ 415.09109 181.9
[M+H-H2O]+ 359.12519 175.1
[M+HCOO]- 421.12613 190.3
[M+CH3COO]- 435.14178 191.9
[M+Na-2H]- 397.10260 181.8
[M]+ 376.12738 183.2
[M]- 376.12848 183.2
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.