CID 3001057

172255-79-7

Structural Information

Molecular Formula
C17H22N2O3SSe
SMILES
CCC1=C(N(C(=S)NC1=O)COCCO)[Se]C2=CC(=CC(=C2)C)C
InChI
InChI=1S/C17H22N2O3SSe/c1-4-14-15(21)18-17(23)19(10-22-6-5-20)16(14)24-13-8-11(2)7-12(3)9-13/h7-9,20H,4-6,10H2,1-3H3,(H,18,21,23)
InChIKey
VTRPHXLWQYYHTD-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)selanyl-5-ethyl-1-(2-hydroxyethoxymethyl)-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

414.05164 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.05892 193.1
[M+Na]+ 437.04086 202.1
[M-H]- 413.04436 194.6
[M+NH4]+ 432.08546 203.0
[M+K]+ 453.01480 194.4
[M+H-H2O]+ 397.04890 184.0
[M+HCOO]- 459.04984 205.4
[M+CH3COO]- 473.06549 212.3
[M+Na-2H]- 435.02631 189.9
[M]+ 414.05109 198.1
[M]- 414.05219 198.1
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

patents stripe