CID 15957761

Schembl6088055

Structural Information

Molecular Formula
C21H20Br2N2O2S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC(=CC(=C2)Br)Br)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H20Br2N2O2S/c1-4-18-19(26)24-21(27)25(11-14-8-15(22)10-16(23)9-14)20(18)28-17-6-12(2)5-13(3)7-17/h5-10H,4,11H2,1-3H3,(H,24,26,27)
InChIKey
VDWVQVYSOLYOPF-UHFFFAOYSA-N
Compound name
1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

521.96124 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.96852 172.1
[M+Na]+ 544.95046 184.1
[M-H]- 520.95396 181.2
[M+NH4]+ 539.99506 182.8
[M+K]+ 560.92440 166.3
[M+H-H2O]+ 504.95850 178.8
[M+HCOO]- 566.95944 181.4
[M+CH3COO]- 580.97509 234.5
[M+Na-2H]- 542.93591 174.1
[M]+ 521.96069 209.7
[M]- 521.96179 209.7
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