CID 395087

Nsc699349

Structural Information

Molecular Formula
C24H28N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)COCCSC2=CC=CC=C2)CC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C24H28N2O3S/c1-4-21-22(15-19-13-17(2)12-18(3)14-19)26(24(28)25-23(21)27)16-29-10-11-30-20-8-6-5-7-9-20/h5-9,12-14H,4,10-11,15-16H2,1-3H3,(H,25,27,28)
InChIKey
JZGZARBSEOCXQC-UHFFFAOYSA-N
Compound name
6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.18207 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.18935 203.3
[M+Na]+ 447.17129 212.0
[M-H]- 423.17479 209.3
[M+NH4]+ 442.21589 210.9
[M+K]+ 463.14523 203.7
[M+H-H2O]+ 407.17933 192.6
[M+HCOO]- 469.18027 217.2
[M+CH3COO]- 483.19592 225.9
[M+Na-2H]- 445.15674 201.3
[M]+ 424.18152 209.4
[M]- 424.18262 209.4
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.