CID 135435136

Chembl51807

Structural Information

Molecular Formula
C11H10BrN3O
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)Br
InChI
InChI=1S/C11H10BrN3O/c1-6-2-4-7(5-3-6)9-8(12)10(16)15-11(13)14-9/h2-5H,1H3,(H3,13,14,15,16)
InChIKey
SPAYAPKIOIPZPC-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-(4-methylphenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.00073 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.00801 151.2
[M+Na]+ 301.98995 164.2
[M-H]- 277.99345 157.0
[M+NH4]+ 297.03455 167.6
[M+K]+ 317.96389 150.6
[M+H-H2O]+ 261.99799 149.3
[M+HCOO]- 323.99893 170.7
[M+CH3COO]- 338.01458 195.7
[M+Na-2H]- 299.97540 157.8
[M]+ 279.00018 167.7
[M]- 279.00128 167.7
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

No patent data available for this compound.