CID 452927

125056-98-6

Structural Information

Molecular Formula
C15H16N2O4S
SMILES
C=CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C15H16N2O4S/c1-2-12-13(19)16-15(20)17(10-21-9-8-18)14(12)22-11-6-4-3-5-7-11/h2-7,18H,1,8-10H2,(H,16,19,20)
InChIKey
HDVPQUCVNJUFLQ-UHFFFAOYSA-N
Compound name
5-ethenyl-1-(2-hydroxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

320.08307 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09035 170.8
[M+Na]+ 343.07229 180.1
[M-H]- 319.07579 172.7
[M+NH4]+ 338.11689 181.8
[M+K]+ 359.04623 173.2
[M+H-H2O]+ 303.08033 162.4
[M+HCOO]- 365.08127 185.4
[M+CH3COO]- 379.09692 200.0
[M+Na-2H]- 341.05774 171.8
[M]+ 320.08252 174.7
[M]- 320.08362 174.7
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

patents stripe