CID 659917

Smr000040928

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 165.3
[M+Na]+ 293.17367 171.2
[M-H]- 269.17717 168.8
[M+NH4]+ 288.21827 178.4
[M+K]+ 309.14761 166.1
[M+H-H2O]+ 253.18171 155.2
[M+HCOO]- 315.18265 188.4
[M+CH3COO]- 329.19830 205.4
[M+Na-2H]- 291.15912 171.9
[M]+ 270.18390 165.4
[M]- 270.18500 165.4
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.