CID 6474743

Chembl54817

Structural Information

Molecular Formula
C23H24N2O2S
SMILES
CCC1=C(N(C(=O)NC1=O)C/C=C/C2=CC=CC=C2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C23H24N2O2S/c1-4-20-21(26)24-23(27)25(12-8-11-18-9-6-5-7-10-18)22(20)28-19-14-16(2)13-17(3)15-19/h5-11,13-15H,4,12H2,1-3H3,(H,24,26,27)/b11-8+
InChIKey
STNUMIXTEYJQRS-DHZHZOJOSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

392.15585 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.16313 195.2
[M+Na]+ 415.14507 205.1
[M-H]- 391.14857 201.5
[M+NH4]+ 410.18967 204.3
[M+K]+ 431.11901 195.6
[M+H-H2O]+ 375.15311 185.0
[M+HCOO]- 437.15405 209.5
[M+CH3COO]- 451.16970 219.6
[M+Na-2H]- 413.13052 193.5
[M]+ 392.15530 198.9
[M]- 392.15640 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

literature stripe

Patent stripe

patents stripe