CID 135435132

Chembl55473

Structural Information

Molecular Formula
C13H14BrN3O2
SMILES
CCCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)Br
InChI
InChI=1S/C13H14BrN3O2/c1-2-6-19-9-5-3-4-8(7-9)11-10(14)12(18)17-13(15)16-11/h3-5,7H,2,6H2,1H3,(H3,15,16,17,18)
InChIKey
VWDVFOYPWUDFQT-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-(3-propoxyphenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.02695 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.03423 162.5
[M+Na]+ 346.01617 174.4
[M-H]- 322.01967 167.9
[M+NH4]+ 341.06077 177.1
[M+K]+ 361.99011 161.0
[M+H-H2O]+ 306.02421 159.9
[M+HCOO]- 368.02515 181.5
[M+CH3COO]- 382.04080 203.3
[M+Na-2H]- 344.00162 168.1
[M]+ 323.02640 180.9
[M]- 323.02750 180.9
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.