CID 3050137

65873-68-9

Structural Information

Molecular Formula
C11H12BrN5O
SMILES
COC1=C(C=C(C=N1)CC2=CN=C(N=C2N)N)Br
InChI
InChI=1S/C11H12BrN5O/c1-18-10-8(12)3-6(4-15-10)2-7-5-16-11(14)17-9(7)13/h3-5H,2H2,1H3,(H4,13,14,16,17)
InChIKey
BBOYXBOSPLEQDW-UHFFFAOYSA-N
Compound name
5-[(5-bromo-6-methoxypyridin-3-yl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.02252 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.02980 158.4
[M+Na]+ 332.01174 170.6
[M-H]- 308.01524 163.6
[M+NH4]+ 327.05634 172.4
[M+K]+ 347.98568 157.5
[M+H-H2O]+ 292.01978 154.8
[M+HCOO]- 354.02072 178.2
[M+CH3COO]- 368.03637 205.6
[M+Na-2H]- 329.99719 165.2
[M]+ 309.02197 176.1
[M]- 309.02307 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.