CID 466632

Chembl311785

Structural Information

Molecular Formula
C17H22N2O4S
SMILES
CC1=CC(=CC=C1)SC2=C(C(=O)NC(=O)N2OCCCO)C(C)C
InChI
InChI=1S/C17H22N2O4S/c1-11(2)14-15(21)18-17(22)19(23-9-5-8-20)16(14)24-13-7-4-6-12(3)10-13/h4,6-7,10-11,20H,5,8-9H2,1-3H3,(H,18,21,22)
InChIKey
PEEMCRSCSVQNSH-UHFFFAOYSA-N
Compound name
1-(3-hydroxypropoxy)-6-(3-methylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.13004 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13732 180.0
[M+Na]+ 373.11926 188.5
[M-H]- 349.12276 181.9
[M+NH4]+ 368.16386 190.0
[M+K]+ 389.09320 182.5
[M+H-H2O]+ 333.12730 171.5
[M+HCOO]- 395.12824 192.6
[M+CH3COO]- 409.14389 208.8
[M+Na-2H]- 371.10471 178.4
[M]+ 350.12949 185.1
[M]- 350.13059 185.1
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.