CID 15957762

Schembl6086367

Structural Information

Molecular Formula
C22H22Br2N2O2S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3=CC(=CC(=C3)Br)Br)C(C)C)C
InChI
InChI=1S/C22H22Br2N2O2S/c1-12(2)19-20(27)25-22(28)26(11-15-8-16(23)10-17(24)9-15)21(19)29-18-6-13(3)5-14(4)7-18/h5-10,12H,11H2,1-4H3,(H,25,27,28)
InChIKey
GVAUFJNQWHDGBE-UHFFFAOYSA-N
Compound name
1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

535.97687 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.98415 176.0
[M+Na]+ 558.96609 187.3
[M-H]- 534.96959 185.0
[M+NH4]+ 554.01069 186.2
[M+K]+ 574.94003 169.7
[M+H-H2O]+ 518.97413 182.6
[M+HCOO]- 580.97507 184.2
[M+CH3COO]- 594.99072 237.3
[M+Na-2H]- 556.95154 176.8
[M]+ 535.97632 213.3
[M]- 535.97742 213.3
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