CID 3008014

16285-82-8

Structural Information

Molecular Formula
C13H15BrN4O2
SMILES
COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)Br)OC
InChI
InChI=1S/C13H15BrN4O2/c1-19-10-5-7(4-9(14)11(10)20-2)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)
InChIKey
XJSNBPJINGRLAM-UHFFFAOYSA-N
Compound name
5-[(3-bromo-4,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

107
Patents

338.03784 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.04512 167.1
[M+Na]+ 361.02706 178.9
[M-H]- 337.03056 173.5
[M+NH4]+ 356.07166 181.3
[M+K]+ 377.00100 166.4
[M+H-H2O]+ 321.03510 163.4
[M+HCOO]- 383.03604 187.5
[M+CH3COO]- 397.05169 211.7
[M+Na-2H]- 359.01251 171.8
[M]+ 338.03729 186.5
[M]- 338.03839 186.5
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