CID 3001058

172255-80-0

Structural Information

Molecular Formula
C16H20N2O3SSe
SMILES
CC(C)C1=C(N(C(=S)NC1=O)COCCO)[Se]C2=CC=CC=C2
InChI
InChI=1S/C16H20N2O3SSe/c1-11(2)13-14(20)17-16(22)18(10-21-9-8-19)15(13)23-12-6-4-3-5-7-12/h3-7,11,19H,8-10H2,1-2H3,(H,17,20,22)
InChIKey
YJLOYMOBFHNVPS-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-phenylselanyl-5-propan-2-yl-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 188.7
[M+Na]+ 423.02520 196.2
[M-H]- 399.02870 189.8
[M+NH4]+ 418.06980 198.6
[M+K]+ 438.99914 189.1
[M+H-H2O]+ 383.03324 179.6
[M+HCOO]- 445.03418 200.5
[M+CH3COO]- 459.04983 207.6
[M+Na-2H]- 421.01065 186.4
[M]+ 400.03543 192.0
[M]- 400.03653 192.0
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