CID 453719

3'-achept

Structural Information

Molecular Formula
C16H18N2O5S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC(=C2)C(=O)C
InChI
InChI=1S/C16H18N2O5S/c1-10-14(21)17-16(22)18(9-23-7-6-19)15(10)24-13-5-3-4-12(8-13)11(2)20/h3-5,8,19H,6-7,9H2,1-2H3,(H,17,21,22)
InChIKey
KMERLRPVDCNMIX-UHFFFAOYSA-N
Compound name
6-(3-acetylphenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

350.09363 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.100906 177.7
[M+Na]+ 373.082848 186.7
[M-H]- 349.086354 179.9
[M+NH4]+ 368.127453 187.5
[M+K]+ 389.056788 181.0
[M+H-H2O]+ 333.090890 169.3
[M+HCOO]- 395.091831 191.0
[M+CH3COO]- 409.107481 207.4
[M+Na-2H]- 371.068296 176.8
[M]+ 350.09308142 183.2
[M]- 350.09417858 183.2
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

No patent data available for this compound.