CID 15957801

Schembl6097406

Structural Information

Molecular Formula
C21H20BrN3O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=NC(=CC=C2)Br)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H20BrN3O3/c1-4-16-18(19(26)14-9-12(2)8-13(3)10-14)25(21(28)24-20(16)27)11-15-6-5-7-17(22)23-15/h5-10H,4,11H2,1-3H3,(H,24,27,28)
InChIKey
LGLFIZMWIIVCKS-UHFFFAOYSA-N
Compound name
1-[(6-bromopyridin-2-yl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

441.0688 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.07608 192.7
[M+Na]+ 464.05802 205.2
[M-H]- 440.06152 200.6
[M+NH4]+ 459.10262 201.8
[M+K]+ 480.03196 191.1
[M+H-H2O]+ 424.06606 188.7
[M+HCOO]- 486.06700 208.0
[M+CH3COO]- 500.08265 225.4
[M+Na-2H]- 462.04347 194.1
[M]+ 441.06825 213.6
[M]- 441.06935 213.6
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