CID 6474754

Chembl291748

Structural Information

Molecular Formula
C22H18N2O3S
SMILES
CC1=C(N(C(=O)NC1=O)C/C=C/C2=CC3=CC=CC=C3O2)SC4=CC=CC=C4
InChI
InChI=1S/C22H18N2O3S/c1-15-20(25)23-22(26)24(21(15)28-18-10-3-2-4-11-18)13-7-9-17-14-16-8-5-6-12-19(16)27-17/h2-12,14H,13H2,1H3,(H,23,25,26)/b9-7+
InChIKey
ZIPFPZTYINHRSV-VQHVLOKHSA-N
Compound name
1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.10382 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.11110 193.1
[M+Na]+ 413.09304 205.3
[M-H]- 389.09654 202.0
[M+NH4]+ 408.13764 203.7
[M+K]+ 429.06698 197.6
[M+H-H2O]+ 373.10108 184.3
[M+HCOO]- 435.10202 209.4
[M+CH3COO]- 449.11767 203.9
[M+Na-2H]- 411.07849 194.1
[M]+ 390.10327 199.3
[M]- 390.10437 199.3
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.