CID 3001056

172255-78-6

Structural Information

Molecular Formula
C16H20N2O3SSe
SMILES
CCC1=C(N(C(=S)NC1=O)COCCO)[Se]C2=CC=CC(=C2)C
InChI
InChI=1S/C16H20N2O3SSe/c1-3-13-14(20)17-16(22)18(10-21-8-7-19)15(13)23-12-6-4-5-11(2)9-12/h4-6,9,19H,3,7-8,10H2,1-2H3,(H,17,20,22)
InChIKey
OVZPVXNLIBNORS-UHFFFAOYSA-N
Compound name
5-ethyl-1-(2-hydroxyethoxymethyl)-6-(3-methylphenyl)selanyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

400.03598 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.04326 188.9
[M+Na]+ 423.02520 197.6
[M-H]- 399.02870 190.2
[M+NH4]+ 418.06980 199.1
[M+K]+ 438.99914 190.0
[M+H-H2O]+ 383.03324 179.8
[M+HCOO]- 445.03418 201.6
[M+CH3COO]- 459.04983 208.0
[M+Na-2H]- 421.01065 186.9
[M]+ 400.03543 193.1
[M]- 400.03653 193.1
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