CID 176875

Aditeren

Structural Information

Molecular Formula
C13H17N5O2
SMILES
COC1=CC(=CC(=C1N)OC)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C13H17N5O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3,14H2,1-2H3,(H4,15,16,17,18)
InChIKey
WFBZIFZFHLQCPP-UHFFFAOYSA-N
Compound name
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

140
Patents

275.1382 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.14548 164.8
[M+Na]+ 298.12742 173.8
[M-H]- 274.13092 168.8
[M+NH4]+ 293.17202 177.3
[M+K]+ 314.10136 169.8
[M+H-H2O]+ 258.13546 155.4
[M+HCOO]- 320.13640 188.4
[M+CH3COO]- 334.15205 208.3
[M+Na-2H]- 296.11287 168.0
[M]+ 275.13765 164.3
[M]- 275.13875 164.3
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.