CID 15957799

Schembl6086584

Structural Information

Molecular Formula
C20H20BrN3O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=NC(=CC=C2)Br)OC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C20H20BrN3O3/c1-4-16-18(25)23-20(26)24(11-14-6-5-7-17(21)22-14)19(16)27-15-9-12(2)8-13(3)10-15/h5-10H,4,11H2,1-3H3,(H,23,25,26)
InChIKey
YMVIECDKNCNOOM-UHFFFAOYSA-N
Compound name
1-[(6-bromopyridin-2-yl)methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

429.0688 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.07608 190.4
[M+Na]+ 452.05802 203.5
[M-H]- 428.06152 198.3
[M+NH4]+ 447.10262 200.2
[M+K]+ 468.03196 189.5
[M+H-H2O]+ 412.06606 186.4
[M+HCOO]- 474.06700 206.8
[M+CH3COO]- 488.08265 222.4
[M+Na-2H]- 450.04347 193.2
[M]+ 429.06825 212.3
[M]- 429.06935 212.3
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