CID 15957709

Schembl6087289

Structural Information

Molecular Formula
C22H24N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC(=CC=C2)OC)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H24N2O3S/c1-5-19-20(25)23-22(26)24(13-16-7-6-8-17(12-16)27-4)21(19)28-18-10-14(2)9-15(3)11-18/h6-12H,5,13H2,1-4H3,(H,23,25,26)
InChIKey
YSKLFKITMGWDGJ-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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 195.0
[M+Na]+ 419.13998 205.4
[M-H]- 395.14348 201.8
[M+NH4]+ 414.18458 204.0
[M+K]+ 435.11392 197.6
[M+H-H2O]+ 379.14802 184.8
[M+HCOO]- 441.14896 209.5
[M+CH3COO]- 455.16461 221.5
[M+Na-2H]- 417.12543 193.2
[M]+ 396.15021 200.9
[M]- 396.15131 200.9
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

patents stripe