CID 5276773

Schembl13329924

Structural Information

Molecular Formula
C27H52N4
SMILES
CCCCCCCCNC1=NC(=NC(=C1CCCCCC)C)NCCCCCCCC
InChI
InChI=1S/C27H52N4/c1-5-8-11-14-16-19-22-28-26-25(21-18-13-10-7-3)24(4)30-27(31-26)29-23-20-17-15-12-9-6-2/h5-23H2,1-4H3,(H2,28,29,30,31)
InChIKey
PVGKMQLBQHMEGU-UHFFFAOYSA-N
Compound name
5-hexyl-6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

432.4192 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.42648 219.5
[M+Na]+ 455.40842 220.2
[M-H]- 431.41192 217.6
[M+NH4]+ 450.45302 226.8
[M+K]+ 471.38236 213.5
[M+H-H2O]+ 415.41646 208.3
[M+HCOO]- 477.41740 237.4
[M+CH3COO]- 491.43305 243.7
[M+Na-2H]- 453.39387 217.0
[M]+ 432.41865 226.6
[M]- 432.41975 226.6
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

patents stripe