CID 453146

E-bpu-dm

Structural Information

Molecular Formula
C22H24N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H24N2O3S/c1-4-19-20(25)23-22(26)24(14-27-13-17-8-6-5-7-9-17)21(19)28-18-11-15(2)10-16(3)12-18/h5-12H,4,13-14H2,1-3H3,(H,23,25,26)
InChIKey
KYQAKOHJHCUILQ-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

5
Patents

396.15076 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15804 194.9
[M+Na]+ 419.13998 204.6
[M-H]- 395.14348 201.3
[M+NH4]+ 414.18458 203.7
[M+K]+ 435.11392 196.6
[M+H-H2O]+ 379.14802 184.6
[M+HCOO]- 441.14896 209.5
[M+CH3COO]- 455.16461 220.2
[M+Na-2H]- 417.12543 193.9
[M]+ 396.15021 200.4
[M]- 396.15131 200.4
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

patents stripe