CID 15957766

Schembl6085624

Structural Information

Molecular Formula
C23H22Br2N2O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=CC(=C3)Br)Br)C(C)C)C
InChI
InChI=1S/C23H22Br2N2O3/c1-12(2)19-20(21(28)16-6-13(3)5-14(4)7-16)27(23(30)26-22(19)29)11-15-8-17(24)10-18(25)9-15/h5-10,12H,11H2,1-4H3,(H,26,29,30)
InChIKey
PIBCNEYTZFQORO-UHFFFAOYSA-N
Compound name
1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

531.9997 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.00698 189.6
[M+Na]+ 554.98892 199.3
[M-H]- 530.99242 198.2
[M+NH4]+ 550.03352 198.6
[M+K]+ 570.96286 183.1
[M+H-H2O]+ 514.99696 194.9
[M+HCOO]- 576.99790 200.1
[M+CH3COO]- 591.01355 238.8
[M+Na-2H]- 552.97437 189.1
[M]+ 531.99915 225.2
[M]- 532.00025 225.2
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