CID 3008013

2,4-pyrimidinediamine, 5-[(3-bromo-4-methoxyphenyl)methyl]-

Structural Information

Molecular Formula
C12H13BrN4O
SMILES
COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)Br
InChI
InChI=1S/C12H13BrN4O/c1-18-10-3-2-7(5-9(10)13)4-8-6-16-12(15)17-11(8)14/h2-3,5-6H,4H2,1H3,(H4,14,15,16,17)
InChIKey
WXACWLVIFNWYHT-UHFFFAOYSA-N
Compound name
5-[(3-bromo-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

308.02728 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.034556 159.8
[M+Na]+ 331.016498 171.5
[M-H]- 307.020004 166.1
[M+NH4]+ 326.061103 175.1
[M+K]+ 346.990438 158.6
[M+H-H2O]+ 291.024540 156.6
[M+HCOO]- 353.025481 180.5
[M+CH3COO]- 367.041131 205.7
[M+Na-2H]- 329.001946 165.8
[M]+ 308.02673142 177.3
[M]- 308.02782858 177.3
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