CID 659917

Tcmdc-123663

Structural Information

Molecular Formula
C16H22N4
SMILES
CCCCNC1=NC(=NC(=C1)C)NCC2=CC=CC=C2
InChI
InChI=1S/C16H22N4/c1-3-4-10-17-15-11-13(2)19-16(20-15)18-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20)
InChIKey
DPOXNTYFLHVMNX-UHFFFAOYSA-N
Compound name
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

1
Patents

270.18445 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.19173 166.3
[M+Na]+ 293.17367 179.5
[M+NH4]+ 288.21827 173.8
[M+K]+ 309.14761 171.0
[M-H]- 269.17717 171.2
[M+Na-2H]- 291.15912 175.4
[M]+ 270.18390 169.5
[M]- 270.18500 169.5
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

patents stripe