CID 452925

125056-95-3

Structural Information

Molecular Formula
C15H14N2O4S
SMILES
C#CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C15H14N2O4S/c1-2-12-13(19)16-15(20)17(10-21-9-8-18)14(12)22-11-6-4-3-5-7-11/h1,3-7,18H,8-10H2,(H,16,19,20)
InChIKey
OCTVIWVWIYPAOQ-UHFFFAOYSA-N
Compound name
5-ethynyl-1-(2-hydroxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

318.0674 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07468 173.3
[M+Na]+ 341.05662 184.4
[M-H]- 317.06012 173.4
[M+NH4]+ 336.10122 182.8
[M+K]+ 357.03056 177.6
[M+H-H2O]+ 301.06466 159.1
[M+HCOO]- 363.06560 182.4
[M+CH3COO]- 377.08125 205.3
[M+Na-2H]- 339.04207 173.1
[M]+ 318.06685 171.1
[M]- 318.06795 171.1
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