CID 463125

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

Structural Information

Molecular Formula
C20H22N4O2
SMILES
COC1=C(C=CC(=C1)CC2=CN=C(N=C2N)N)OCCC3=CC=CC=C3
InChI
InChI=1S/C20H22N4O2/c1-25-18-12-15(11-16-13-23-20(22)24-19(16)21)7-8-17(18)26-10-9-14-5-3-2-4-6-14/h2-8,12-13H,9-11H2,1H3,(H4,21,22,23,24)
InChIKey
NTUNGYGARHQVTH-UHFFFAOYSA-N
Compound name
5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.1743 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18158 185.4
[M+Na]+ 373.16352 192.4
[M-H]- 349.16702 191.7
[M+NH4]+ 368.20812 194.4
[M+K]+ 389.13746 186.4
[M+H-H2O]+ 333.17156 173.9
[M+HCOO]- 395.17250 207.4
[M+CH3COO]- 409.18815 219.0
[M+Na-2H]- 371.14897 189.1
[M]+ 350.17375 185.9
[M]- 350.17485 185.9
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

No patent data available for this compound.