CID 135435145

Chembl55609

Structural Information

Molecular Formula
C12H13BrN4O
SMILES
CN(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)Br
InChI
InChI=1S/C12H13BrN4O/c1-17(2)8-5-3-7(4-6-8)10-9(13)11(18)16-12(14)15-10/h3-6H,1-2H3,(H3,14,15,16,18)
InChIKey
GOWRNSRTHDQMEC-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-[4-(dimethylamino)phenyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.02728 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.03456 158.7
[M+Na]+ 331.01650 170.4
[M-H]- 307.02000 165.6
[M+NH4]+ 326.06110 174.1
[M+K]+ 346.99044 157.7
[M+H-H2O]+ 291.02454 155.6
[M+HCOO]- 353.02548 179.2
[M+CH3COO]- 367.04113 206.4
[M+Na-2H]- 329.00195 164.5
[M]+ 308.02673 175.9
[M]- 308.02783 175.9
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.