CID 4707

171179-06-9

Structural Information

Molecular Formula
C14H12BrN5
SMILES
CNC1=NC=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br
InChI
InChI=1S/C14H12BrN5/c1-16-13-6-11-12(7-17-13)18-8-19-14(11)20-10-4-2-3-9(15)5-10/h2-8H,1H3,(H,16,17)(H,18,19,20)
InChIKey
KFHMLBXBRCITHF-UHFFFAOYSA-N
Compound name
4-N-(3-bromophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

44
References

113
Patents

329.02762 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.03490 163.3
[M+Na]+ 352.01684 174.6
[M-H]- 328.02034 169.6
[M+NH4]+ 347.06144 177.5
[M+K]+ 367.99078 161.1
[M+H-H2O]+ 312.02488 159.6
[M+HCOO]- 374.02582 183.0
[M+CH3COO]- 388.04147 175.9
[M+Na-2H]- 350.00229 174.4
[M]+ 329.02707 181.1
[M]- 329.02817 181.1
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