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
2
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]+ 276.145476 164.8
[M+Na]+ 298.127418 173.8
[M-H]- 274.130924 168.8
[M+NH4]+ 293.172023 177.3
[M+K]+ 314.101358 169.8
[M+H-H2O]+ 258.135460 155.4
[M+HCOO]- 320.136401 188.4
[M+CH3COO]- 334.152051 208.3
[M+Na-2H]- 296.112866 168.0
[M]+ 275.13765142 164.3
[M]- 275.13874858 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

literature stripe

Patent stripe

patents stripe