CID 466657

Chembl78286

Structural Information

Molecular Formula
C16H20N2O4S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2OCCCO)C)C
InChI
InChI=1S/C16H20N2O4S/c1-10-7-11(2)9-13(8-10)23-15-12(3)14(20)17-16(21)18(15)22-6-4-5-19/h7-9,19H,4-6H2,1-3H3,(H,17,20,21)
InChIKey
MRFIBTLKMZCRBX-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-1-(3-hydroxypropoxy)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.11438 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12166 176.0
[M+Na]+ 359.10360 186.2
[M-H]- 335.10710 178.4
[M+NH4]+ 354.14820 187.0
[M+K]+ 375.07754 179.8
[M+H-H2O]+ 319.11164 167.8
[M+HCOO]- 381.11258 189.9
[M+CH3COO]- 395.12823 206.3
[M+Na-2H]- 357.08905 175.1
[M]+ 336.11383 181.8
[M]- 336.11493 181.8
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.