CID 135435139

Chembl54921

Structural Information

Molecular Formula
C14H16BrN3O
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)Br
InChI
InChI=1S/C14H16BrN3O/c1-14(2,3)9-6-4-8(5-7-9)11-10(15)12(19)18-13(16)17-11/h4-7H,1-3H3,(H3,16,17,18,19)
InChIKey
WQDOUTHZJUJGLE-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-(4-tert-butylphenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.04767 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.05495 166.4
[M+Na]+ 344.03689 178.5
[M-H]- 320.04039 172.1
[M+NH4]+ 339.08149 181.4
[M+K]+ 360.01083 164.9
[M+H-H2O]+ 304.04493 164.5
[M+HCOO]- 366.04587 183.4
[M+CH3COO]- 380.06152 203.9
[M+Na-2H]- 342.02234 172.1
[M]+ 321.04712 183.3
[M]- 321.04822 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.