CID 135435134

Chembl417418

Structural Information

Molecular Formula
C14H16BrN3O3
SMILES
CCOCCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)Br
InChI
InChI=1S/C14H16BrN3O3/c1-2-20-6-7-21-10-5-3-4-9(8-10)12-11(15)13(19)18-14(16)17-12/h3-5,8H,2,6-7H2,1H3,(H3,16,17,18,19)
InChIKey
RUGYFOOEFABCJN-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-[3-(2-ethoxyethoxy)phenyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

353.0375 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.04478 169.1
[M+Na]+ 376.02672 180.2
[M-H]- 352.03022 174.2
[M+NH4]+ 371.07132 182.3
[M+K]+ 392.00066 167.3
[M+H-H2O]+ 336.03476 165.9
[M+HCOO]- 398.03570 187.8
[M+CH3COO]- 412.05135 208.2
[M+Na-2H]- 374.01217 174.2
[M]+ 353.03695 189.0
[M]- 353.03805 189.0
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