CID 15957765

Schembl6089230

Structural Information

Molecular Formula
C22H20Br2N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC(=CC(=C2)Br)Br)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H20Br2N2O3/c1-4-18-19(20(27)15-6-12(2)5-13(3)7-15)26(22(29)25-21(18)28)11-14-8-16(23)10-17(24)9-14/h5-10H,4,11H2,1-3H3,(H,25,28,29)
InChIKey
BZXGOZGRIYVQEJ-UHFFFAOYSA-N
Compound name
1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

517.9841 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.99138 185.8
[M+Na]+ 540.97332 196.2
[M-H]- 516.97682 194.5
[M+NH4]+ 536.01792 195.4
[M+K]+ 556.94726 179.8
[M+H-H2O]+ 500.98136 191.2
[M+HCOO]- 562.98230 197.4
[M+CH3COO]- 576.99795 236.0
[M+Na-2H]- 538.95877 186.7
[M]+ 517.98355 221.7
[M]- 517.98465 221.7
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