CID 463127

5-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C20H22N4O3
SMILES
COC1=C(C=CC(=C1)CC2=CN=C(N=C2N)N)OCCOC3=CC=CC=C3
InChI
InChI=1S/C20H22N4O3/c1-25-18-12-14(11-15-13-23-20(22)24-19(15)21)7-8-17(18)27-10-9-26-16-5-3-2-4-6-16/h2-8,12-13H,9-11H2,1H3,(H4,21,22,23,24)
InChIKey
HFOQTKUUAYHTFI-UHFFFAOYSA-N
Compound name
5-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

366.1692 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.17648 187.9
[M+Na]+ 389.15842 194.6
[M-H]- 365.16192 194.2
[M+NH4]+ 384.20302 196.1
[M+K]+ 405.13236 189.4
[M+H-H2O]+ 349.16646 176.1
[M+HCOO]- 411.16740 210.1
[M+CH3COO]- 425.18305 221.2
[M+Na-2H]- 387.14387 191.7
[M]+ 366.16865 189.7
[M]- 366.16975 189.7
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