CID 395078

Nsc699340

Structural Information

Molecular Formula
C22H24N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)COCCSC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C22H24N2O3S/c1-2-19-20(15-17-9-5-3-6-10-17)24(22(26)23-21(19)25)16-27-13-14-28-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3,(H,23,25,26)
InChIKey
LXUMFJPOBWFYDV-UHFFFAOYSA-N
Compound name
6-benzyl-5-ethyl-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.15076 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15804 194.4
[M+Na]+ 419.13998 202.3
[M-H]- 395.14348 200.0
[M+NH4]+ 414.18458 202.5
[M+K]+ 435.11392 194.3
[M+H-H2O]+ 379.14802 183.7
[M+HCOO]- 441.14896 209.1
[M+CH3COO]- 455.16461 217.6
[M+Na-2H]- 417.12543 194.8
[M]+ 396.15021 198.9
[M]- 396.15131 198.9
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.