CID 41526

55687-91-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

318.1692 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.17648 178.5
[M+Na]+ 341.15842 186.6
[M-H]- 317.16192 181.4
[M+NH4]+ 336.20302 189.1
[M+K]+ 357.13236 182.8
[M+H-H2O]+ 301.16646 169.6
[M+HCOO]- 363.16740 197.6
[M+CH3COO]- 377.18305 212.9
[M+Na-2H]- 339.14387 181.1
[M]+ 318.16865 179.7
[M]- 318.16975 179.7
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