CID 453720

4'-achept

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

350.09363 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.10091 177.7
[M+Na]+ 373.08285 186.7
[M-H]- 349.08635 179.9
[M+NH4]+ 368.12745 187.5
[M+K]+ 389.05679 181.0
[M+H-H2O]+ 333.09089 169.3
[M+HCOO]- 395.09183 191.0
[M+CH3COO]- 409.10748 207.4
[M+Na-2H]- 371.06830 176.8
[M]+ 350.09308 183.2
[M]- 350.09418 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

patents stripe