CID 15957800

Schembl6086167

Structural Information

Molecular Formula
C21H22BrN3O3
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3=NC(=CC=C3)Br)C(C)C)C
InChI
InChI=1S/C21H22BrN3O3/c1-12(2)18-19(26)24-21(27)25(11-15-6-5-7-17(22)23-15)20(18)28-16-9-13(3)8-14(4)10-16/h5-10,12H,11H2,1-4H3,(H,24,26,27)
InChIKey
BWBPZYCKGOVBTP-UHFFFAOYSA-N
Compound name
1-[(6-bromopyridin-2-yl)methyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

443.08444 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.09172 194.2
[M+Na]+ 466.07366 206.4
[M-H]- 442.07716 202.0
[M+NH4]+ 461.11826 203.3
[M+K]+ 482.04760 192.8
[M+H-H2O]+ 426.08170 190.1
[M+HCOO]- 488.08264 209.3
[M+CH3COO]- 502.09829 226.0
[M+Na-2H]- 464.05911 195.5
[M]+ 443.08389 215.7
[M]- 443.08499 215.7
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