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]+ 335.18663 181.3
[M+Na]+ 357.16857 187.6
[M-H]- 333.17207 187.2
[M+NH4]+ 352.21317 190.8
[M+K]+ 373.14251 180.8
[M+H-H2O]+ 317.17661 169.9
[M+HCOO]- 379.17755 203.2
[M+CH3COO]- 393.19320 190.6
[M+Na-2H]- 355.15402 185.8
[M]+ 334.17880 180.0
[M]- 334.17990 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.