CID 475313

Schembl7215341

Structural Information

Molecular Formula
C15H18N2O3S
SMILES
CC1=C(N(C(=O)NC1=O)CCCCO)SC2=CC=CC=C2
InChI
InChI=1S/C15H18N2O3S/c1-11-13(19)16-15(20)17(9-5-6-10-18)14(11)21-12-7-3-2-4-8-12/h2-4,7-8,18H,5-6,9-10H2,1H3,(H,16,19,20)
InChIKey
ZHIXMRJBDDVPTD-UHFFFAOYSA-N
Compound name
1-(4-hydroxybutyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

306.10382 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11110 168.5
[M+Na]+ 329.09304 177.9
[M-H]- 305.09654 170.5
[M+NH4]+ 324.13764 180.4
[M+K]+ 345.06698 171.0
[M+H-H2O]+ 289.10108 160.4
[M+HCOO]- 351.10202 182.8
[M+CH3COO]- 365.11767 198.5
[M+Na-2H]- 327.07849 169.4
[M]+ 306.10327 171.8
[M]- 306.10437 171.8
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.