CID 463123

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

Structural Information

Molecular Formula
C20H30N4O2
SMILES
CCCCC(CC)COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C20H30N4O2/c1-4-6-7-14(5-2)13-26-17-9-8-15(11-18(17)25-3)10-16-12-23-20(22)24-19(16)21/h8-9,11-12,14H,4-7,10,13H2,1-3H3,(H4,21,22,23,24)
InChIKey
PXLFOABCHSUUIZ-UHFFFAOYSA-N
Compound name
5-[[4-(2-ethylhexoxy)-3-methoxyphenyl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.23688 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.24416 191.6
[M+Na]+ 381.22610 197.0
[M-H]- 357.22960 194.3
[M+NH4]+ 376.27070 200.9
[M+K]+ 397.20004 192.3
[M+H-H2O]+ 341.23414 181.0
[M+HCOO]- 403.23508 211.4
[M+CH3COO]- 417.25073 223.8
[M+Na-2H]- 379.21155 191.3
[M]+ 358.23633 194.1
[M]- 358.23743 194.1
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.