CID 135480618

2-amino-6-benzyl-5-bromo-4(3h)-pyrimidinone

Structural Information

Molecular Formula
C11H10BrN3O
SMILES
C1=CC=C(C=C1)CC2=C(C(=O)NC(=N2)N)Br
InChI
InChI=1S/C11H10BrN3O/c12-9-8(14-11(13)15-10(9)16)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16)
InChIKey
USKQHNKZJKSXGL-UHFFFAOYSA-N
Compound name
2-amino-4-benzyl-5-bromo-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

279.00073 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.00801 150.9
[M+Na]+ 301.98995 163.0
[M-H]- 277.99345 156.3
[M+NH4]+ 297.03455 167.0
[M+K]+ 317.96389 149.5
[M+H-H2O]+ 261.99799 148.9
[M+HCOO]- 323.99893 170.4
[M+CH3COO]- 338.01458 194.6
[M+Na-2H]- 299.97540 158.3
[M]+ 279.00018 167.1
[M]- 279.00128 167.1
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

patents stripe