CID 3040607

52606-05-0

Structural Information

Molecular Formula
C12H15N5O2
SMILES
COC1=C(N=CC(=C1)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C12H15N5O2/c1-18-9-4-7(5-15-11(9)19-2)3-8-6-16-12(14)17-10(8)13/h4-6H,3H2,1-2H3,(H4,13,14,16,17)
InChIKey
PTTULALINDJFFK-UHFFFAOYSA-N
Compound name
5-[(5,6-dimethoxypyridin-3-yl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.1226 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.12988 160.7
[M+Na]+ 284.11182 170.2
[M-H]- 260.11532 163.6
[M+NH4]+ 279.15642 172.8
[M+K]+ 300.08576 166.2
[M+H-H2O]+ 244.11986 150.9
[M+HCOO]- 306.12080 182.9
[M+CH3COO]- 320.13645 202.0
[M+Na-2H]- 282.09727 165.9
[M]+ 261.12205 161.6
[M]- 261.12315 161.6
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.