CID 4571243

2,8,9-triisobutyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane

Structural Information

Molecular Formula
C18H39N4P
SMILES
CC(C)CN1CCN2CCN(P1N(CC2)CC(C)C)CC(C)C
InChI
InChI=1S/C18H39N4P/c1-16(2)13-20-10-7-19-8-11-21(14-17(3)4)23(20)22(12-9-19)15-18(5)6/h16-18H,7-15H2,1-6H3
InChIKey
WFHPXSHLCFHEIA-UHFFFAOYSA-N
Compound name
2,8,9-tris(2-methylpropyl)-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

773
Patents

342.29123 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.29851 114.8
[M+Na]+ 365.28045 114.9
[M-H]- 341.28395 114.8
[M+NH4]+ 360.32505 114.8
[M+K]+ 381.25439 114.9
[M+H-H2O]+ 325.28849 114.7
[M+HCOO]- 387.28943 114.8
[M+CH3COO]- 401.30508 254.2
[M+Na-2H]- 363.26590 114.6
[M]+ 342.29068 114.8
[M]- 342.29178 114.8
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