CID 463131

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

Structural Information

Molecular Formula
C20H22N4O
SMILES
C1=CC=C(C=C1)CCCOC2=CC=C(C=C2)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C20H22N4O/c21-19-17(14-23-20(22)24-19)13-16-8-10-18(11-9-16)25-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,14H,4,7,12-13H2,(H4,21,22,23,24)
InChIKey
FRAJNIZEYIIIAQ-UHFFFAOYSA-N
Compound name
5-[[4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

334.17935 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.186626 181.3
[M+Na]+ 357.168568 187.6
[M-H]- 333.172074 187.2
[M+NH4]+ 352.213173 190.8
[M+K]+ 373.142508 180.8
[M+H-H2O]+ 317.176610 169.9
[M+HCOO]- 379.177551 203.2
[M+CH3COO]- 393.193201 190.6
[M+Na-2H]- 355.154016 185.8
[M]+ 334.17880142 180.0
[M]- 334.17989858 180.0
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.