CID 479082

Chembl57787

Structural Information

Molecular Formula
C16H20N4O2
SMILES
CC(=C)C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C16H20N4O2/c1-9(2)14-12(21-3)6-10(7-13(14)22-4)5-11-8-19-16(18)20-15(11)17/h6-8H,1,5H2,2-4H3,(H4,17,18,19,20)
InChIKey
KRRCOZZNVSJYJA-UHFFFAOYSA-N
Compound name
5-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

5
Patents

300.15863 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.16591 173.6
[M+Na]+ 323.14785 182.2
[M-H]- 299.15135 177.7
[M+NH4]+ 318.19245 185.6
[M+K]+ 339.12179 177.8
[M+H-H2O]+ 283.15589 164.3
[M+HCOO]- 345.15683 195.0
[M+CH3COO]- 359.17248 212.5
[M+Na-2H]- 321.13330 174.6
[M]+ 300.15808 174.6
[M]- 300.15918 174.6
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