CID 45645

63951-16-6

Structural Information

Molecular Formula
C21H40N2
SMILES
CC[N+](CC)(CC)CCCC1=CC=C(C=C1)[N+](CC)(CC)CC
InChI
InChI=1S/C21H40N2/c1-7-22(8-2,9-3)19-13-14-20-15-17-21(18-16-20)23(10-4,11-5)12-6/h15-18H,7-14,19H2,1-6H3/q+2
InChIKey
APMFGZAWBCQVAA-UHFFFAOYSA-N
Compound name
triethyl-[3-[4-(triethylazaniumyl)phenyl]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.31915 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.326426 181.5
[M+Na]+ 343.308368 184.5
[M-H]- 319.311874 186.8
[M+NH4]+ 338.352973 196.9
[M+K]+ 359.282308 171.1
[M+H-H2O]+ 303.316410 179.7
[M+HCOO]- 365.317351 202.7
[M+CH3COO]- 379.333001 212.3
[M+Na-2H]- 341.293816 190.5
[M]+ 320.31860142 184.0
[M]- 320.31969858 184.0
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.