CID 406963

5197-87-5

Structural Information

Molecular Formula
C16H28N
SMILES
CCC[N+](CCC)(CCC)CC1=CC=CC=C1
InChI
InChI=1S/C16H28N/c1-4-12-17(13-5-2,14-6-3)15-16-10-8-7-9-11-16/h7-11H,4-6,12-15H2,1-3H3/q+1
InChIKey
BCCDCNCWUHICFM-UHFFFAOYSA-N
Compound name
benzyl(tripropyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1606
Patents

234.22217 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.22945 158.9
[M+Na]+ 257.21139 163.3
[M-H]- 233.21489 163.0
[M+NH4]+ 252.25599 177.3
[M+K]+ 273.18533 155.2
[M+H-H2O]+ 217.21943 155.0
[M+HCOO]- 279.22037 181.6
[M+CH3COO]- 293.23602 194.2
[M+Na-2H]- 255.19684 167.0
[M]+ 234.22162 160.4
[M]- 234.22272 160.4
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