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]+ 351.10091 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.