CID 452923

125056-94-2

Structural Information

Molecular Formula
C16H16N2O4S
SMILES
CC#CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C16H16N2O4S/c1-2-6-13-14(20)17-16(21)18(11-22-10-9-19)15(13)23-12-7-4-3-5-8-12/h3-5,7-8,19H,9-11H2,1H3,(H,17,20,21)
InChIKey
NOHTUAUSWSCHDT-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-phenylsulfanyl-5-prop-1-ynylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

332.08307 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09035 177.4
[M+Na]+ 355.07229 188.1
[M-H]- 331.07579 177.3
[M+NH4]+ 350.11689 186.4
[M+K]+ 371.04623 181.1
[M+H-H2O]+ 315.08033 163.0
[M+HCOO]- 377.08127 186.1
[M+CH3COO]- 391.09692 207.4
[M+Na-2H]- 353.05774 176.6
[M]+ 332.08252 175.4
[M]- 332.08362 175.4
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

No patent data available for this compound.