CID 466649

Chembl306625

Structural Information

Molecular Formula
C18H22N2O4S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2OCCCO)C3CC3)C
InChI
InChI=1S/C18H22N2O4S/c1-11-8-12(2)10-14(9-11)25-17-15(13-4-5-13)16(22)19-18(23)20(17)24-7-3-6-21/h8-10,13,21H,3-7H2,1-2H3,(H,19,22,23)
InChIKey
NSBKSBFNGLOFLV-UHFFFAOYSA-N
Compound name
5-cyclopropyl-6-(3,5-dimethylphenyl)sulfanyl-1-(3-hydroxypropoxy)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.13004 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13732 182.6
[M+Na]+ 385.11926 193.3
[M-H]- 361.12276 188.2
[M+NH4]+ 380.16386 187.9
[M+K]+ 401.09320 185.2
[M+H-H2O]+ 345.12730 174.1
[M+HCOO]- 407.12824 196.7
[M+CH3COO]- 421.14389 212.8
[M+Na-2H]- 383.10471 181.3
[M]+ 362.12949 189.9
[M]- 362.13059 189.9
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

No patent data available for this compound.