CID 135435151

Chembl56386

Structural Information

Molecular Formula
C17H14BrN3O2
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=C(C(=O)NC(=N3)N)Br
InChI
InChI=1S/C17H14BrN3O2/c18-14-15(20-17(19)21-16(14)22)12-6-8-13(9-7-12)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,19,20,21,22)
InChIKey
FWFVHHRBQWALBG-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-(4-phenylmethoxyphenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.02695 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.03423 175.8
[M+Na]+ 394.01617 186.8
[M-H]- 370.01967 183.9
[M+NH4]+ 389.06077 187.8
[M+K]+ 409.99011 172.8
[M+H-H2O]+ 354.02421 172.2
[M+HCOO]- 416.02515 194.6
[M+CH3COO]- 430.04080 187.7
[M+Na-2H]- 392.00162 181.7
[M]+ 371.02640 193.0
[M]- 371.02750 193.0
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

No patent data available for this compound.