CID 15957802

Schembl6086252

Structural Information

Molecular Formula
C22H22BrN3O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=NC(=CC=C3)Br)C(C)C)C
InChI
InChI=1S/C22H22BrN3O3/c1-12(2)18-19(20(27)15-9-13(3)8-14(4)10-15)26(22(29)25-21(18)28)11-16-6-5-7-17(23)24-16/h5-10,12H,11H2,1-4H3,(H,25,28,29)
InChIKey
FLWFISKKGQPLPX-UHFFFAOYSA-N
Compound name
1-[(6-bromopyridin-2-yl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

455.08444 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.09172 196.1
[M+Na]+ 478.07366 207.9
[M-H]- 454.07716 203.9
[M+NH4]+ 473.11826 204.5
[M+K]+ 494.04760 194.1
[M+H-H2O]+ 438.08170 192.1
[M+HCOO]- 500.08264 210.1
[M+CH3COO]- 514.09829 229.0
[M+Na-2H]- 476.05911 196.0
[M]+ 455.08389 216.8
[M]- 455.08499 216.8
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