CID 15957715

6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C22H21F3N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC=C(C=C2)OC(F)(F)F)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H21F3N2O3S/c1-4-18-19(28)26-21(29)27(20(18)31-17-10-13(2)9-14(3)11-17)12-15-5-7-16(8-6-15)30-22(23,24)25/h5-11H,4,12H2,1-3H3,(H,26,28,29)
InChIKey
USHNLFKZWZQXKE-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

450.1225 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.12978 205.3
[M+Na]+ 473.11172 216.0
[M-H]- 449.11522 208.1
[M+NH4]+ 468.15632 211.9
[M+K]+ 489.08566 207.4
[M+H-H2O]+ 433.11976 192.6
[M+HCOO]- 495.12070 214.9
[M+CH3COO]- 509.13635 229.1
[M+Na-2H]- 471.09717 202.7
[M]+ 450.12195 207.5
[M]- 450.12305 207.5
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