CID 3000364

5-prhept-s

Structural Information

Molecular Formula
C16H20N2O3S2
SMILES
CCCC1=C(N(C(=S)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C16H20N2O3S2/c1-2-6-13-14(20)17-16(22)18(11-21-10-9-19)15(13)23-12-7-4-3-5-8-12/h3-5,7-8,19H,2,6,9-11H2,1H3,(H,17,20,22)
InChIKey
VIRAKHGYHAXNKS-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-phenylsulfanyl-5-propyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

352.09152 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09880 176.1
[M+Na]+ 375.08074 184.7
[M-H]- 351.08424 177.2
[M+NH4]+ 370.12534 186.2
[M+K]+ 391.05468 175.9
[M+H-H2O]+ 335.08878 168.1
[M+HCOO]- 397.08972 184.5
[M+CH3COO]- 411.10537 205.8
[M+Na-2H]- 373.06619 175.0
[M]+ 352.09097 180.2
[M]- 352.09207 180.2
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.