CID 466651

Chembl79099

Structural Information

Molecular Formula
C23H24N2O3S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2OCCC3=CC=CC=C3)C4CC4)C
InChI
InChI=1S/C23H24N2O3S/c1-15-12-16(2)14-19(13-15)29-22-20(18-8-9-18)21(26)24-23(27)25(22)28-11-10-17-6-4-3-5-7-17/h3-7,12-14,18H,8-11H2,1-2H3,(H,24,26,27)
InChIKey
YQDVFUADTPXGJL-UHFFFAOYSA-N
Compound name
5-cyclopropyl-6-(3,5-dimethylphenyl)sulfanyl-1-(2-phenylethoxy)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.15076 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.15804 195.8
[M+Na]+ 431.13998 206.2
[M-H]- 407.14348 205.1
[M+NH4]+ 426.18458 199.4
[M+K]+ 447.11392 197.6
[M+H-H2O]+ 391.14802 185.6
[M+HCOO]- 453.14896 211.1
[M+CH3COO]- 467.16461 204.6
[M+Na-2H]- 429.12543 194.7
[M]+ 408.15021 202.2
[M]- 408.15131 202.2
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.