CID 466673

Chembl52662

Structural Information

Molecular Formula
C18H24N4O3S
SMILES
CC1=C(N(C(=O)NC1=O)COCCN2CCNCC2)SC3=CC=CC=C3
InChI
InChI=1S/C18H24N4O3S/c1-14-16(23)20-18(24)22(17(14)26-15-5-3-2-4-6-15)13-25-12-11-21-9-7-19-8-10-21/h2-6,19H,7-13H2,1H3,(H,20,23,24)
InChIKey
RKLDKWNKGMLKOE-UHFFFAOYSA-N
Compound name
5-methyl-6-phenylsulfanyl-1-(2-piperazin-1-ylethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.15692 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.16420 188.5
[M+Na]+ 399.14614 194.8
[M-H]- 375.14964 189.5
[M+NH4]+ 394.19074 193.8
[M+K]+ 415.12008 186.7
[M+H-H2O]+ 359.15418 177.7
[M+HCOO]- 421.15512 196.2
[M+CH3COO]- 435.17077 195.1
[M+Na-2H]- 397.13159 187.8
[M]+ 376.15637 186.8
[M]- 376.15747 186.8
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.