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]+ 319.176476 177.6
[M+Na]+ 341.158418 185.1
[M-H]- 317.161924 180.2
[M+NH4]+ 336.203023 188.1
[M+K]+ 357.132358 181.3
[M+H-H2O]+ 301.166460 168.1
[M+HCOO]- 363.167401 197.4
[M+CH3COO]- 377.183051 213.3
[M+Na-2H]- 339.143866 178.2
[M]+ 318.16865142 178.8
[M]- 318.16974858 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