CID 3043553

Brn 5992024

Structural Information

Molecular Formula
C16H22N4O3
SMILES
CCC(C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC)O
InChI
InChI=1S/C16H22N4O3/c1-4-11(21)14-12(22-2)6-9(7-13(14)23-3)5-10-8-19-16(18)20-15(10)17/h6-8,11,21H,4-5H2,1-3H3,(H4,17,18,19,20)
InChIKey
XGSSJKREHKMRQF-UHFFFAOYSA-N
Compound name
1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

318.1692 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.17648 177.6
[M+Na]+ 341.15842 185.1
[M-H]- 317.16192 180.2
[M+NH4]+ 336.20302 188.1
[M+K]+ 357.13236 181.3
[M+H-H2O]+ 301.16646 168.1
[M+HCOO]- 363.16740 197.4
[M+CH3COO]- 377.18305 213.3
[M+Na-2H]- 339.14387 178.2
[M]+ 318.16865 178.8
[M]- 318.16975 178.8
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

patents stripe