CID 5276780

Schembl13329940

Structural Information

Molecular Formula
C22H34N4
SMILES
CCCCCCCCNC1=NC(=CC(=N1)NCC2=CC=CC=C2)CCC
InChI
InChI=1S/C22H34N4/c1-3-5-6-7-8-12-16-23-22-25-20(13-4-2)17-21(26-22)24-18-19-14-10-9-11-15-19/h9-11,14-15,17H,3-8,12-13,16,18H2,1-2H3,(H2,23,24,25,26)
InChIKey
PMHTVPHQOYPYCT-UHFFFAOYSA-N
Compound name
4-N-benzyl-2-N-octyl-6-propylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

354.27835 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.28563 191.3
[M+Na]+ 377.26757 194.4
[M-H]- 353.27107 193.6
[M+NH4]+ 372.31217 200.8
[M+K]+ 393.24151 188.0
[M+H-H2O]+ 337.27561 179.9
[M+HCOO]- 399.27655 212.3
[M+CH3COO]- 413.29220 223.3
[M+Na-2H]- 375.25302 194.8
[M]+ 354.27780 193.4
[M]- 354.27890 193.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.