CID 88496

2,4-diamino-5-(3,5-dimethoxybenzyl)pyrimidine

Structural Information

Molecular Formula
C13H16N4O2
SMILES
COC1=CC(=CC(=C1)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C13H16N4O2/c1-18-10-4-8(5-11(6-10)19-2)3-9-7-16-13(15)17-12(9)14/h4-7H,3H2,1-2H3,(H4,14,15,16,17)
InChIKey
HQXBYBOVCDPXCB-UHFFFAOYSA-N
Compound name
5-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

4
Patents

260.12732 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.13460 160.3
[M+Na]+ 283.11654 169.2
[M-H]- 259.12004 164.3
[M+NH4]+ 278.16114 173.8
[M+K]+ 299.09048 165.4
[M+H-H2O]+ 243.12458 151.0
[M+HCOO]- 305.12552 183.5
[M+CH3COO]- 319.14117 202.1
[M+Na-2H]- 281.10199 164.8
[M]+ 260.12677 161.0
[M]- 260.12787 161.0
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